2-(2-Aminobenzoyl)benzoic acid

Introduction

CAS No. :	1147-43-9	MDL No. :	MFCD00007715
Formula :	C14H11NO3	Boiling Point :	-
Linear Structure Formula :	NH2C6H4COC6H4COOH	InChI Key :	KORKIRUGUNPQML-UHFFFAOYSA-N
M.W :	241.24	Pubchem ID :	70847
Synonyms :

Physicochemical Properties

Num. heavy atoms :	18
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 :	67.68
TPSA :	80.39 Ų

Pharmacokinetics

GI absorption :	High
BBB permeant :	No
P-gp substrate :	No
CYP1A2 inhibitor :	No
CYP2C19 inhibitor :	No
CYP2C9 inhibitor :	No
CYP2D6 inhibitor :	No
CYP3A4 inhibitor :	No
Log Kp (skin permeation) :	-6.11 cm/s

Lipophilicity

Log Po/w (iLOGP) :	1.05
Log Po/w (XLOGP3) :	2.34
Log Po/w (WLOGP) :	2.21
Log Po/w (MLOGP) :	1.87
Log Po/w (SILICOS-IT) :	2.07
Consensus Log Po/w :	1.91

Druglikeness

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

Water Solubility

Log S (ESOL) :	-3.11
Solubility :	0.189 mg/ml ; 0.000785 mol/l
Class :	Soluble
Log S (Ali) :	-3.67
Solubility :	0.0519 mg/ml ; 0.000215 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-3.88
Solubility :	0.0315 mg/ml ; 0.000131 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	1.0 alert
Brenk :	1.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	1.95

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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