2-Amino-N-(o-tolyl)benzamide

Introduction

CAS No. :	4943-85-5	MDL No. :	MFCD00578802
Formula :	C14H14N2O	Boiling Point :	No data available
Linear Structure Formula :	-	InChI Key :	UOXHTELQAYPDBQ-UHFFFAOYSA-N
M.W :	226.27	Pubchem ID :	720855
Synonyms :

Physicochemical Properties

Num. heavy atoms :	17
Num. arom. heavy atoms :	12
Fraction Csp3 :	0.07
Num. rotatable bonds :	3
Num. H-bond acceptors :	1.0
Num. H-bond donors :	2.0
Molar Refractivity :	70.03
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 :	Yes
CYP3A4 inhibitor :	No
Log Kp (skin permeation) :	-5.37 cm/s

Lipophilicity

Log Po/w (iLOGP) :	2.07
Log Po/w (XLOGP3) :	3.26
Log Po/w (WLOGP) :	2.65
Log Po/w (MLOGP) :	2.66
Log Po/w (SILICOS-IT) :	2.36
Consensus Log Po/w :	2.6

Druglikeness

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

Water Solubility

Log S (ESOL) :	-3.62
Solubility :	0.0541 mg/ml ; 0.000239 mol/l
Class :	Soluble
Log S (Ali) :	-4.09
Solubility :	0.0183 mg/ml ; 0.000081 mol/l
Class :	Moderately soluble
Log S (SILICOS-IT) :	-4.95
Solubility :	0.00254 mg/ml ; 0.0000112 mol/l
Class :	Moderately soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	1.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	1.53

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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