10967/184 - QDB Compounds

QsarDB Repository

Oja, M.; Maran, U. Quantitative structure-permeability relationships at various pH values for neutral and amphoteric drugs and drug-like compounds. SAR QSAR Environ. Res. 2016, 27, 813-832.

Compound

ID:AMF2
Name:Amethopterin
Description:
Labels:Ampholyte
CAS:59-05-2
InChi Code:InChI=1S/C20H22N8O5/c1-28(9-11-8-23-17-15(24-11)16(21)26-20(22)27-17)12-4-2-10(3-5-12)18(31)25-13(19(32)33)6-7-14(29)30/h2-5,8,13H,6-7,9H2,1H3,(H,25,31)(H,29,30)(H,32,33)(H4,21,22,23,26,27)/t13-/m0/s1

Properties

LogPeff_pH3: Logarithmic effective membrane permeability of amphoteric compounds at pH 3 [log(cm/s)]

ValueSource or prediction
-8.02

experimental value
-8.61

Eq.11: QSAR model for membrane permeability of amphoteric compounds at pH 3 (Training set)

LogPeff_pH5: Logarithmic effective membrane permeability of amphoteric compounds at pH 5 [log(cm/s)]

ValueSource or prediction
-7.94

experimental value
-8.34

Eq.12: QSAR model for membrane permeability of amphoteric compounds at pH 5 (Training set)

LogPeff_pH7.4: Logarithmic effective membrane permeability of amphoteric compounds at pH 7.4 [log(cm/s)]

ValueSource or prediction
-7.74

experimental value
-7.99

Eq.13: QSAR model for membrane permeability of amphoteric compounds at pH 7.4 (Training set)

LogPeff_pH9: Logarithmic effective membrane permeability of amphoteric compounds at pH 9 [log(cm/s)]

ValueSource or prediction
-7.6

experimental value
-7.9

Eq.14: QSAR model for membrane permeability of amphoteric compounds at pH 9 (Validation set)

LogPeff_highest: Highest logarithmic effective membrane permeability for pH range 3 to 9 of amphoteric compounds [log(cm/s)]

ValueSource or prediction
-7.6

experimental value
-8.3

Eq.15: QSAR model for highest membrane permeability of amphoteric compounds (Training set)

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