2-((3-Bromophenyl)amino)benzoic acid

Introduction

CAS No. :	13278-39-2	MDL No. :	MFCD07783668
Formula :	C13H10BrNO2	Boiling Point :	No data available
Linear Structure Formula :	-	InChI Key :	IRGQJNUPNQPHQP-UHFFFAOYSA-N
M.W :	292.13	Pubchem ID :	14952461
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 :	2.0
Molar Refractivity :	70.65
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) :	-4.08 cm/s

Lipophilicity

Log Po/w (iLOGP) :	2.06
Log Po/w (XLOGP3) :	5.63
Log Po/w (WLOGP) :	3.89
Log Po/w (MLOGP) :	2.36
Log Po/w (SILICOS-IT) :	2.77
Consensus Log Po/w :	3.34

Druglikeness

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

Water Solubility

Log S (ESOL) :	-5.52
Solubility :	0.000877 mg/ml ; 0.000003 mol/l
Class :	Moderately soluble
Log S (Ali) :	-6.43
Solubility :	0.000109 mg/ml ; 0.000000372 mol/l
Class :	Poorly soluble
Log S (SILICOS-IT) :	-5.18
Solubility :	0.00191 mg/ml ; 0.00000655 mol/l
Class :	Moderately soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	2.06

Signal Word:	Warning	Class:
Precautionary Statements:	P261-P305+P351+P338	UN#:
Hazard Statements:	H302-H315-H319-H335	Packing Group:
GHS Pictogram:

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