2-(3-Amino-4-chlorobenzoyl)benzoic acid

Introduction

CAS No. :	118-04-7	MDL No. :	MFCD00007672
Formula :	C14H10ClNO3	Boiling Point :	No data available
Linear Structure Formula :	-	InChI Key :	MQECGSWGDQIHHD-UHFFFAOYSA-N
M.W :	275.69	Pubchem ID :	67037
Synonyms :

Physicochemical Properties

Num. heavy atoms :	19
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 :	72.69
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) :	-6.04 cm/s

Lipophilicity

Log Po/w (iLOGP) :	1.46
Log Po/w (XLOGP3) :	2.74
Log Po/w (WLOGP) :	2.86
Log Po/w (MLOGP) :	2.4
Log Po/w (SILICOS-IT) :	2.7
Consensus Log Po/w :	2.43

Druglikeness

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

Water Solubility

Log S (ESOL) :	-3.54
Solubility :	0.0786 mg/ml ; 0.000285 mol/l
Class :	Soluble
Log S (Ali) :	-4.08
Solubility :	0.0228 mg/ml ; 0.0000827 mol/l
Class :	Moderately soluble
Log S (SILICOS-IT) :	-4.49
Solubility :	0.00886 mg/ml ; 0.0000321 mol/l
Class :	Moderately soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	1.0 alert
Leadlikeness :	0.0
Synthetic accessibility :	2.05

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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