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:AMF14
Name:Doxycycline
Description:
Labels:Ampholyte
CAS:564-25-0
InChi Code:InChI=1S/C22H24N2O8/c1-7-8-5-4-6-9(25)11(8)16(26)12-10(7)17(27)14-15(24(2)3)18(28)13(21(23)31)20(30)22(14,32)19(12)29/h4-7,10,14-15,17,25,27-29,32H,1-3H3,(H2,23,31)/t7-,10+,14+,15-,17-,22-/m0/s1

Properties

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

ValueSource or prediction
-7.45

experimental value
-7.99

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
-7.32

experimental value
-7.44

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

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

ValueSource or prediction
-7.32

experimental value
-6.88

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
-7.16

experimental value
-6.8

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

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

ValueSource or prediction
-7.16

experimental value
-7.19

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

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