2-(Pyridin-2-ylamino)benzoic acid

Introduction

CAS No. :	51440-34-7	MDL No. :	MFCD01143312
Formula :	C12H10N2O2	Boiling Point :	-
Linear Structure Formula :	HO2CC6H4NHC5H4N	InChI Key :	HYXJIQJGEMRZNA-UHFFFAOYSA-N
M.W :	214.22	Pubchem ID :	3117160
Synonyms :

Physicochemical Properties

Num. heavy atoms :	16
Num. arom. heavy atoms :	12
Fraction Csp3 :	0.0
Num. rotatable bonds :	3
Num. H-bond acceptors :	3.0
Num. H-bond donors :	2.0
Molar Refractivity :	60.74
TPSA :	62.22 Ų

Pharmacokinetics

GI absorption :	High
BBB permeant :	Yes
P-gp substrate :	No
CYP1A2 inhibitor :	No
CYP2C19 inhibitor :	No
CYP2C9 inhibitor :	No
CYP2D6 inhibitor :	No
CYP3A4 inhibitor :	No
Log Kp (skin permeation) :	-5.6 cm/s

Lipophilicity

Log Po/w (iLOGP) :	1.14
Log Po/w (XLOGP3) :	2.83
Log Po/w (WLOGP) :	2.52
Log Po/w (MLOGP) :	0.59
Log Po/w (SILICOS-IT) :	1.57
Consensus Log Po/w :	1.73

Druglikeness

Lipinski :	0.0
Ghose :	None
Veber :	0.0
Egan :	0.0
Muegge :	0.0
Bioavailability Score :	0.56

Water Solubility

Log S (ESOL) :	-3.31
Solubility :	0.105 mg/ml ; 0.000492 mol/l
Class :	Soluble
Log S (Ali) :	-3.79
Solubility :	0.0344 mg/ml ; 0.000161 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-3.97
Solubility :	0.0227 mg/ml ; 0.000106 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	2.02

Signal Word:	Warning	Class:	N/A
Precautionary Statements:	P280-P305+P351+P338	UN#:	N/A
Hazard Statements:	H302	Packing Group:	N/A
GHS Pictogram:

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