2-Amino-N-(4-chlorophenyl)benzamide

Introduction

CAS No. :	4943-86-6	MDL No. :	MFCD00170586
Formula :	C13H11ClN2O	Boiling Point :	-
Linear Structure Formula :	NH2C6H4CONHC6H4Cl	InChI Key :	RHCJFZKQYODIDI-UHFFFAOYSA-N
M.W :	246.69	Pubchem ID :	670472
Synonyms :		Chemical Name :	2-Amino-N-(4-chlorophenyl)benzamide

Physicochemical Properties

Num. heavy atoms :	17
Num. arom. heavy atoms :	12
Fraction Csp3 :	0.0
Num. rotatable bonds :	3
Num. H-bond acceptors :	1.0
Num. H-bond donors :	2.0
Molar Refractivity :	70.07
TPSA :	55.12 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) :	-4.84 cm/s

Lipophilicity

Log Po/w (iLOGP) :	2.17
Log Po/w (XLOGP3) :	4.17
Log Po/w (WLOGP) :	2.99
Log Po/w (MLOGP) :	2.93
Log Po/w (SILICOS-IT) :	2.5
Consensus Log Po/w :	2.95

Druglikeness

Lipinski :	0.0
Ghose :	None
Veber :	0.0
Egan :	0.0
Muegge :	0.0
Bioavailability Score :	0.55

Water Solubility

Log S (ESOL) :	-4.32
Solubility :	0.0118 mg/ml ; 0.0000478 mol/l
Class :	Moderately soluble
Log S (Ali) :	-5.04
Solubility :	0.00227 mg/ml ; 0.00000921 mol/l
Class :	Moderately soluble
Log S (SILICOS-IT) :	-5.18
Solubility :	0.00164 mg/ml ; 0.00000664 mol/l
Class :	Moderately soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	1.0 alert
Leadlikeness :	2.0
Synthetic accessibility :	1.46

Signal Word:	Warning	Class:	N/A
Precautionary Statements:	P337+P313-P264-P280-P305+P351+P338	UN#:	N/A
Hazard Statements:	H319	Packing Group:	N/A
GHS Pictogram:

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