2-((3-Chloro-2-methylphenyl)amino)benzoic acid

Introduction

CAS No. :	13710-19-5	MDL No. :	MFCD00133865
Formula :	C14H12ClNO2	Boiling Point :	-
Linear Structure Formula :	HO2CC6H4NHC6H3ClCH3	InChI Key :	YEZNLOUZAIOMLT-UHFFFAOYSA-N
M.W :	261.70	Pubchem ID :	610479
Synonyms :	GEA 6414;Clotam	Chemical Name :	2-((3-Chloro-2-methylphenyl)amino)benzoic acid

Physicochemical Properties

Num. heavy atoms :	18
Num. arom. heavy atoms :	12
Fraction Csp3 :	0.07
Num. rotatable bonds :	3
Num. H-bond acceptors :	2.0
Num. H-bond donors :	2.0
Molar Refractivity :	72.92
TPSA :	49.33 Ų

Pharmacokinetics

GI absorption :	High
BBB permeant :	Yes
P-gp substrate :	No
CYP1A2 inhibitor :	Yes
CYP2C19 inhibitor :	Yes
CYP2C9 inhibitor :	Yes
CYP2D6 inhibitor :	No
CYP3A4 inhibitor :	No
Log Kp (skin permeation) :	-4.23 cm/s

Lipophilicity

Log Po/w (iLOGP) :	2.44
Log Po/w (XLOGP3) :	5.17
Log Po/w (WLOGP) :	4.09
Log Po/w (MLOGP) :	2.49
Log Po/w (SILICOS-IT) :	3.23
Consensus Log Po/w :	3.48

Druglikeness

Lipinski :	0.0
Ghose :	None
Veber :	0.0
Egan :	0.0
Muegge :	1.0
Bioavailability Score :	0.56

Water Solubility

Log S (ESOL) :	-5.01
Solubility :	0.00253 mg/ml ; 0.00000966 mol/l
Class :	Moderately soluble
Log S (Ali) :	-5.95
Solubility :	0.000292 mg/ml ; 0.00000112 mol/l
Class :	Moderately soluble
Log S (SILICOS-IT) :	-5.35
Solubility :	0.00118 mg/ml ; 0.00000451 mol/l
Class :	Moderately soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	1.98

Signal Word:	Danger	Class:	6.1
Precautionary Statements:	P501-P270-P264-P301+P310+P330-P405	UN#:	2811
Hazard Statements:	H301	Packing Group:	Ⅲ
GHS Pictogram:

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