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MilliporeSigma

QSAR-based solubility model for drug-like compounds.

Bioorganic & medicinal chemistry (2010-09-03)
Rafael Gozalbes, Antonio Pineda-Lucena
ABSTRACT

Solubility plays a very important role in the selection of compounds for drug screening. In this context, a QSAR model was developed for predicting water solubility of drug-like compounds. First, a set of relevant parameters for establishing a drug-like chemical space was defined. The comparison of chemical structures from the FDAMDD and PHYSPROP databases allowed the selection of properties that were more efficient in discriminating drug-like compounds from other chemicals. These filters were later on applied to the PHYSPROP database and 1174 chemicals fulfilling these criteria and with experimental solubility information available at 25°C were retained. Several QSAR solubility models were developed from this set of compounds, and the best one was selected based on the accuracy of correct classifications obtained for randomly chosen training and validation subsets. Further validation of the model was performed with a set of 102 drugs for which experimental solubility data have been recently reported. A good agreement between the predictions and the experimental values confirmed the reliability of the QSAR model.

MATERIALS
Product Number
Brand
Product Description

Sigma-Aldrich
Benzocaine, ≥99% (HPLC)
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45534-250MG250 mg
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$175.95
45534-500MG500 mg
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$250.70
45534-1G1 g
Ships in 7 days - from Aldrich Partner.
$351.90
45534-5G5 g
Ships in 14 days - from Aldrich Partner.
$1,256.95
45534-10G10 g
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$2,136.70

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Sigma-Aldrich
Nitrofurantoin, 98.0-102.0% (EP, UV)
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45534-250MG250 mg
Ships in 7 days - from Aldrich Partner.
$175.95
45534-500MG500 mg
Ships in 7 days - from Aldrich Partner.
$250.70
45534-1G1 g
Ships in 7 days - from Aldrich Partner.
$351.90
45534-5G5 g
Ships in 14 days - from Aldrich Partner.
$1,256.95
45534-10G10 g
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$2,136.70

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Sigma-Aldrich
Salicylic acid, BioXtra, ≥99.0%
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SKUVendor SKUPack SizeAvailabilityPrice
45534-250MG250 mg
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$175.95
45534-500MG500 mg
Ships in 7 days - from Aldrich Partner.
$250.70
45534-1G1 g
Ships in 7 days - from Aldrich Partner.
$351.90
45534-5G5 g
Ships in 14 days - from Aldrich Partner.
$1,256.95
45534-10G10 g
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$2,136.70

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Sigma-Aldrich
Guanine, BioUltra
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SKUVendor SKUPack SizeAvailabilityPrice
45534-250MG250 mg
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$175.95
45534-500MG500 mg
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$250.70
45534-1G1 g
Ships in 7 days - from Aldrich Partner.
$351.90
45534-5G5 g
Ships in 14 days - from Aldrich Partner.
$1,256.95
45534-10G10 g
Ships in 14 days - from Aldrich Partner.
$2,136.70

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Sigma-Aldrich
Phenylbutazone
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45534-250MG250 mg
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$175.95
45534-500MG500 mg
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$250.70
45534-1G1 g
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$351.90
45534-5G5 g
Ships in 14 days - from Aldrich Partner.
$1,256.95
45534-10G10 g
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$2,136.70

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Sigma-Aldrich
Lidocaine, analytical standard
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45534-250MG250 mg
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$175.95
45534-500MG500 mg
Ships in 7 days - from Aldrich Partner.
$250.70
45534-1G1 g
Ships in 7 days - from Aldrich Partner.
$351.90
45534-5G5 g
Ships in 14 days - from Aldrich Partner.
$1,256.95
45534-10G10 g
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$2,136.70

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Sigma-Aldrich
Glipizide, solid
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45534-250MG250 mg
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$175.95
45534-500MG500 mg
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$250.70
45534-1G1 g
Ships in 7 days - from Aldrich Partner.
$351.90
45534-5G5 g
Ships in 14 days - from Aldrich Partner.
$1,256.95
45534-10G10 g
Ships in 14 days - from Aldrich Partner.
$2,136.70

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Sigma-Aldrich
Lidocaine, powder
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SKUVendor SKUPack SizeAvailabilityPrice
45534-250MG250 mg
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$175.95
45534-500MG500 mg
Ships in 7 days - from Aldrich Partner.
$250.70
45534-1G1 g
Ships in 7 days - from Aldrich Partner.
$351.90
45534-5G5 g
Ships in 14 days - from Aldrich Partner.
$1,256.95
45534-10G10 g
Ships in 14 days - from Aldrich Partner.
$2,136.70

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Supelco
Sulfamethizole, analytical standard, ≥99% (HPLC)
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SKUVendor SKUPack SizeAvailabilityPrice
45534-250MG250 mg
Ships in 7 days - from Aldrich Partner.
$175.95
45534-500MG500 mg
Ships in 7 days - from Aldrich Partner.
$250.70
45534-1G1 g
Ships in 7 days - from Aldrich Partner.
$351.90
45534-5G5 g
Ships in 14 days - from Aldrich Partner.
$1,256.95
45534-10G10 g
Ships in 14 days - from Aldrich Partner.
$2,136.70

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Sigma-Aldrich
Thiabendazole, suitable for plant cell culture
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45534-250MG250 mg
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$175.95
45534-500MG500 mg
Ships in 7 days - from Aldrich Partner.
$250.70
45534-1G1 g
Ships in 7 days - from Aldrich Partner.
$351.90
45534-5G5 g
Ships in 14 days - from Aldrich Partner.
$1,256.95
45534-10G10 g
Ships in 14 days - from Aldrich Partner.
$2,136.70

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Sigma-Aldrich
Sulindac, ≥98.0%
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45534-250MG250 mg
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$175.95
45534-500MG500 mg
Ships in 7 days - from Aldrich Partner.
$250.70
45534-1G1 g
Ships in 7 days - from Aldrich Partner.
$351.90
45534-5G5 g
Ships in 14 days - from Aldrich Partner.
$1,256.95
45534-10G10 g
Ships in 14 days - from Aldrich Partner.
$2,136.70

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Sigma-Aldrich
Thiabendazole, ≥99%, powder
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SKUVendor SKUPack SizeAvailabilityPrice
45534-250MG250 mg
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$175.95
45534-500MG500 mg
Ships in 7 days - from Aldrich Partner.
$250.70
45534-1G1 g
Ships in 7 days - from Aldrich Partner.
$351.90
45534-5G5 g
Ships in 14 days - from Aldrich Partner.
$1,256.95
45534-10G10 g
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$2,136.70

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Sigma-Aldrich
Sulfamethazine, 99.0-101.0% (on dried basis)
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SKUVendor SKUPack SizeAvailabilityPrice
45534-250MG250 mg
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$175.95
45534-500MG500 mg
Ships in 7 days - from Aldrich Partner.
$250.70
45534-1G1 g
Ships in 7 days - from Aldrich Partner.
$351.90
45534-5G5 g
Ships in 14 days - from Aldrich Partner.
$1,256.95
45534-10G10 g
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$2,136.70

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Sigma-Aldrich
1-Naphthol, ReagentPlus®, ≥99%
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SKUVendor SKUPack SizeAvailabilityPrice
45534-250MG250 mg
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$175.95
45534-500MG500 mg
Ships in 7 days - from Aldrich Partner.
$250.70
45534-1G1 g
Ships in 7 days - from Aldrich Partner.
$351.90
45534-5G5 g
Ships in 14 days - from Aldrich Partner.
$1,256.95
45534-10G10 g
Ships in 14 days - from Aldrich Partner.
$2,136.70

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Supelco
Warfarin, analytical standard
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SKUVendor SKUPack SizeAvailabilityPrice
45534-250MG250 mg
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$175.95
45534-500MG500 mg
Ships in 7 days - from Aldrich Partner.
$250.70
45534-1G1 g
Ships in 7 days - from Aldrich Partner.
$351.90
45534-5G5 g
Ships in 14 days - from Aldrich Partner.
$1,256.95
45534-10G10 g
Ships in 14 days - from Aldrich Partner.
$2,136.70

To order products, please contact your local dealer.

Sigma-Aldrich
Fluorouracil, meets USP testing specifications
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SKUVendor SKUPack SizeAvailabilityPrice
45534-250MG250 mg
Ships in 7 days - from Aldrich Partner.
$175.95
45534-500MG500 mg
Ships in 7 days - from Aldrich Partner.
$250.70
45534-1G1 g
Ships in 7 days - from Aldrich Partner.
$351.90
45534-5G5 g
Ships in 14 days - from Aldrich Partner.
$1,256.95
45534-10G10 g
Ships in 14 days - from Aldrich Partner.
$2,136.70

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Sigma-Aldrich
5-Fluorouracil, ≥99% (HPLC), powder
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SKUVendor SKUPack SizeAvailabilityPrice
45534-250MG250 mg
Ships in 7 days - from Aldrich Partner.
$175.95
45534-500MG500 mg
Ships in 7 days - from Aldrich Partner.
$250.70
45534-1G1 g
Ships in 7 days - from Aldrich Partner.
$351.90
45534-5G5 g
Ships in 14 days - from Aldrich Partner.
$1,256.95
45534-10G10 g
Ships in 14 days - from Aldrich Partner.
$2,136.70

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Sigma-Aldrich
Mefenamic acid
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SKUVendor SKUPack SizeAvailabilityPrice
45534-250MG250 mg
Ships in 7 days - from Aldrich Partner.
$175.95
45534-500MG500 mg
Ships in 7 days - from Aldrich Partner.
$250.70
45534-1G1 g
Ships in 7 days - from Aldrich Partner.
$351.90
45534-5G5 g
Ships in 14 days - from Aldrich Partner.
$1,256.95
45534-10G10 g
Ships in 14 days - from Aldrich Partner.
$2,136.70

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Sigma-Aldrich
Pindolol, ≥98% (TLC), powder
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SKUVendor SKUPack SizeAvailabilityPrice
45534-250MG250 mg
Ships in 7 days - from Aldrich Partner.
$175.95
45534-500MG500 mg
Ships in 7 days - from Aldrich Partner.
$250.70
45534-1G1 g
Ships in 7 days - from Aldrich Partner.
$351.90
45534-5G5 g
Ships in 14 days - from Aldrich Partner.
$1,256.95
45534-10G10 g
Ships in 14 days - from Aldrich Partner.
$2,136.70

To order products, please contact your local dealer.

Sigma-Aldrich
Dipyridamole, ≥98% (HPLC)
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SKUVendor SKUPack SizeAvailabilityPrice
45534-250MG250 mg
Ships in 7 days - from Aldrich Partner.
$175.95
45534-500MG500 mg
Ships in 7 days - from Aldrich Partner.
$250.70
45534-1G1 g
Ships in 7 days - from Aldrich Partner.
$351.90
45534-5G5 g
Ships in 14 days - from Aldrich Partner.
$1,256.95
45534-10G10 g
Ships in 14 days - from Aldrich Partner.
$2,136.70

To order products, please contact your local dealer.

Sigma-Aldrich
1-Naphthol, BioXtra, ≥99%
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SKUVendor SKUPack SizeAvailabilityPrice
45534-250MG250 mg
Ships in 7 days - from Aldrich Partner.
$175.95
45534-500MG500 mg
Ships in 7 days - from Aldrich Partner.
$250.70
45534-1G1 g
Ships in 7 days - from Aldrich Partner.
$351.90
45534-5G5 g
Ships in 14 days - from Aldrich Partner.
$1,256.95
45534-10G10 g
Ships in 14 days - from Aldrich Partner.
$2,136.70

To order products, please contact your local dealer.

Sigma-Aldrich
Salicylic acid, ReagentPlus®, ≥99%
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SKUVendor SKUPack SizeAvailabilityPrice
45534-250MG250 mg
Ships in 7 days - from Aldrich Partner.
$175.95
45534-500MG500 mg
Ships in 7 days - from Aldrich Partner.
$250.70
45534-1G1 g
Ships in 7 days - from Aldrich Partner.
$351.90
45534-5G5 g
Ships in 14 days - from Aldrich Partner.
$1,256.95
45534-10G10 g
Ships in 14 days - from Aldrich Partner.
$2,136.70

To order products, please contact your local dealer.

Sigma-Aldrich
Phthalic acid, ACS reagent, ≥99.5%
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SKUVendor SKUPack SizeAvailabilityPrice
45534-250MG250 mg
Ships in 7 days - from Aldrich Partner.
$175.95
45534-500MG500 mg
Ships in 7 days - from Aldrich Partner.
$250.70
45534-1G1 g
Ships in 7 days - from Aldrich Partner.
$351.90
45534-5G5 g
Ships in 14 days - from Aldrich Partner.
$1,256.95
45534-10G10 g
Ships in 14 days - from Aldrich Partner.
$2,136.70

To order products, please contact your local dealer.

Sigma-Aldrich
Salicylic acid, ACS reagent, ≥99.0%
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SKUVendor SKUPack SizeAvailabilityPrice
45534-250MG250 mg
Ships in 7 days - from Aldrich Partner.
$175.95
45534-500MG500 mg
Ships in 7 days - from Aldrich Partner.
$250.70
45534-1G1 g
Ships in 7 days - from Aldrich Partner.
$351.90
45534-5G5 g
Ships in 14 days - from Aldrich Partner.
$1,256.95
45534-10G10 g
Ships in 14 days - from Aldrich Partner.
$2,136.70

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Sigma-Aldrich
2-Amino-5-bromobenzoic acid, 97%
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SKUVendor SKUPack SizeAvailabilityPrice
45534-250MG250 mg
Ships in 7 days - from Aldrich Partner.
$175.95
45534-500MG500 mg
Ships in 7 days - from Aldrich Partner.
$250.70
45534-1G1 g
Ships in 7 days - from Aldrich Partner.
$351.90
45534-5G5 g
Ships in 14 days - from Aldrich Partner.
$1,256.95
45534-10G10 g
Ships in 14 days - from Aldrich Partner.
$2,136.70

To order products, please contact your local dealer.

Supelco
Sulfamethizole, VETRANAL®, analytical standard
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SKUVendor SKUPack SizeAvailabilityPrice
45534-250MG250 mg
Ships in 7 days - from Aldrich Partner.
$175.95
45534-500MG500 mg
Ships in 7 days - from Aldrich Partner.
$250.70
45534-1G1 g
Ships in 7 days - from Aldrich Partner.
$351.90
45534-5G5 g
Ships in 14 days - from Aldrich Partner.
$1,256.95
45534-10G10 g
Ships in 14 days - from Aldrich Partner.
$2,136.70

To order products, please contact your local dealer.

Supelco
Sulfamethazine, VETRANAL®, analytical standard
Sign Into View Organizational & Contract Pricing
SKUVendor SKUPack SizeAvailabilityPrice
45534-250MG250 mg
Ships in 7 days - from Aldrich Partner.
$175.95
45534-500MG500 mg
Ships in 7 days - from Aldrich Partner.
$250.70
45534-1G1 g
Ships in 7 days - from Aldrich Partner.
$351.90
45534-5G5 g
Ships in 14 days - from Aldrich Partner.
$1,256.95
45534-10G10 g
Ships in 14 days - from Aldrich Partner.
$2,136.70

To order products, please contact your local dealer.

Supelco
Nitrofurantoin, VETRANAL®, analytical standard
Sign Into View Organizational & Contract Pricing
SKUVendor SKUPack SizeAvailabilityPrice
45534-250MG250 mg
Ships in 7 days - from Aldrich Partner.
$175.95
45534-500MG500 mg
Ships in 7 days - from Aldrich Partner.
$250.70
45534-1G1 g
Ships in 7 days - from Aldrich Partner.
$351.90
45534-5G5 g
Ships in 14 days - from Aldrich Partner.
$1,256.95
45534-10G10 g
Ships in 14 days - from Aldrich Partner.
$2,136.70

To order products, please contact your local dealer.

Sigma-Aldrich
1-Naphthol, puriss. p.a., reag. Ph. Eur., ≥99% (GC)
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SKUVendor SKUPack SizeAvailabilityPrice
45534-250MG250 mg
Ships in 7 days - from Aldrich Partner.
$175.95
45534-500MG500 mg
Ships in 7 days - from Aldrich Partner.
$250.70
45534-1G1 g
Ships in 7 days - from Aldrich Partner.
$351.90
45534-5G5 g
Ships in 14 days - from Aldrich Partner.
$1,256.95
45534-10G10 g
Ships in 14 days - from Aldrich Partner.
$2,136.70

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Sigma-Aldrich
Salicylic acid, puriss. p.a., ≥99.0% (T)
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SKUVendor SKUPack SizeAvailabilityPrice
45534-250MG250 mg
Ships in 7 days - from Aldrich Partner.
$175.95
45534-500MG500 mg
Ships in 7 days - from Aldrich Partner.
$250.70
45534-1G1 g
Ships in 7 days - from Aldrich Partner.
$351.90
45534-5G5 g
Ships in 14 days - from Aldrich Partner.
$1,256.95
45534-10G10 g
Ships in 14 days - from Aldrich Partner.
$2,136.70

To order products, please contact your local dealer.