2-Aminobenzamide

Introduction

CAS No. :	88-68-6	MDL No. :	MFCD00007981
Formula :	C7H8N2O	Boiling Point :	-
Linear Structure Formula :	C6H4(NH2)(CONH2)	InChI Key :	PXBFMLJZNCDSMP-UHFFFAOYSA-N
M.W :	136.15	Pubchem ID :	6942
Synonyms :		Chemical Name :	2-Aminobenzamide

Physicochemical Properties

Num. heavy atoms :	10
Num. arom. heavy atoms :	6
Fraction Csp3 :	0.0
Num. rotatable bonds :	1
Num. H-bond acceptors :	1.0
Num. H-bond donors :	2.0
Molar Refractivity :	38.94
TPSA :	69.11 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) :	-6.88 cm/s

Lipophilicity

Log Po/w (iLOGP) :	0.96
Log Po/w (XLOGP3) :	0.35
Log Po/w (WLOGP) :	0.38
Log Po/w (MLOGP) :	0.58
Log Po/w (SILICOS-IT) :	0.26
Consensus Log Po/w :	0.51

Druglikeness

Lipinski :	0.0
Ghose :	None
Veber :	0.0
Egan :	0.0
Muegge :	1.0
Bioavailability Score :	0.55

Water Solubility

Log S (ESOL) :	-1.28
Solubility :	7.1 mg/ml ; 0.0522 mol/l
Class :	Very soluble
Log S (Ali) :	-1.37
Solubility :	5.87 mg/ml ; 0.0431 mol/l
Class :	Very soluble
Log S (SILICOS-IT) :	-1.6
Solubility :	3.44 mg/ml ; 0.0253 mol/l
Class :	Soluble

Medicinal Chemistry

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

Signal Word:	Warning	Class:	N/A
Precautionary Statements:	P261-P280-P305+P351+P338	UN#:	N/A
Hazard Statements:	H302-H315-H317-H319-H335	Packing Group:	N/A
GHS Pictogram:

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