3-Amino-2-(phenylamino)benzoic acid

Introduction

CAS No. :	116702-63-7	MDL No. :	MFCD08056212
Formula :	C13H12N2O2	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	BIBXBQMYVSAURA-UHFFFAOYSA-N
M.W :	228.25	Pubchem ID :	16740480
Synonyms :

Physicochemical Properties

Num. heavy atoms :	17
Num. arom. heavy atoms :	12
Fraction Csp3 :	0.0
Num. rotatable bonds :	3
Num. H-bond acceptors :	2.0
Num. H-bond donors :	3.0
Molar Refractivity :	67.35
TPSA :	75.35 Ų

Pharmacokinetics

GI absorption :	High
BBB permeant :	Yes
P-gp substrate :	No
CYP1A2 inhibitor :	Yes
CYP2C19 inhibitor :	No
CYP2C9 inhibitor :	Yes
CYP2D6 inhibitor :	No
CYP3A4 inhibitor :	No
Log Kp (skin permeation) :	-5.08 cm/s

Lipophilicity

Log Po/w (iLOGP) :	1.9
Log Po/w (XLOGP3) :	3.68
Log Po/w (WLOGP) :	2.72
Log Po/w (MLOGP) :	1.12
Log Po/w (SILICOS-IT) :	1.38
Consensus Log Po/w :	2.16

Druglikeness

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

Water Solubility

Log S (ESOL) :	-3.9
Solubility :	0.0289 mg/ml ; 0.000127 mol/l
Class :	Soluble
Log S (Ali) :	-4.95
Solubility :	0.00255 mg/ml ; 0.0000112 mol/l
Class :	Moderately soluble
Log S (SILICOS-IT) :	-3.99
Solubility :	0.0235 mg/ml ; 0.000103 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	1.0 alert
Leadlikeness :	2.0
Synthetic accessibility :	2.04

Signal Word:	Warning	Class:	N/A
Precautionary Statements:	P264-P270-P301+P312+P330-P501	UN#:	N/A
Hazard Statements:	H302	Packing Group:	N/A
GHS Pictogram:

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