2-(Phenylamino)benzoic acid

Introduction

CAS No. :	91-40-7	MDL No. :	MFCD00002421
Formula :	C13H11NO2	Boiling Point :	-
Linear Structure Formula :	C6H5NHC6H4C(O)OH	InChI Key :	ZWJINEZUASEZBH-UHFFFAOYSA-N
M.W :	213.23	Pubchem ID :	4386
Synonyms :	N-Phenylanthranilic acid;2-(Phenylamino)benzoic acid;Diphenylamine-2-carboxylic acid;2-Anilinobenzoic acid	Chemical Name :	2-(Phenylamino)benzoic acid

Physicochemical Properties

Num. heavy atoms :	16
Num. arom. heavy atoms :	12
Fraction Csp3 :	0.0
Num. rotatable bonds :	3
Num. H-bond acceptors :	2.0
Num. H-bond donors :	2.0
Molar Refractivity :	62.95
TPSA :	49.33 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) :	-4.51 cm/s

Lipophilicity

Log Po/w (iLOGP) :	1.61
Log Po/w (XLOGP3) :	4.36
Log Po/w (WLOGP) :	3.13
Log Po/w (MLOGP) :	1.7
Log Po/w (SILICOS-IT) :	2.11
Consensus Log Po/w :	2.58

Druglikeness

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

Water Solubility

Log S (ESOL) :	-4.27
Solubility :	0.0116 mg/ml ; 0.0000542 mol/l
Class :	Moderately soluble
Log S (Ali) :	-5.11
Solubility :	0.00165 mg/ml ; 0.00000774 mol/l
Class :	Moderately soluble
Log S (SILICOS-IT) :	-4.35
Solubility :	0.00961 mg/ml ; 0.0000451 mol/l
Class :	Moderately soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	2.0
Synthetic accessibility :	1.7

Signal Word:	Warning	Class:	N/A
Precautionary Statements:	P261-P305+P351+P338	UN#:	N/A
Hazard Statements:	H315-H319-H335	Packing Group:	N/A
GHS Pictogram:

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