2-Amino-4-methylbenzamide

Introduction

CAS No. :	39549-79-6	MDL No. :	MFCD00221474
Formula :	C8H10N2O	Boiling Point :	No data available
Linear Structure Formula :	-	InChI Key :	RUHKZVAPXHIWJH-UHFFFAOYSA-N
M.W :	150.18	Pubchem ID :	2801474
Synonyms :

Physicochemical Properties

Num. heavy atoms :	11
Num. arom. heavy atoms :	6
Fraction Csp3 :	0.12
Num. rotatable bonds :	1
Num. H-bond acceptors :	1.0
Num. H-bond donors :	2.0
Molar Refractivity :	43.91
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) :	-6.71 cm/s

Lipophilicity

Log Po/w (iLOGP) :	1.23
Log Po/w (XLOGP3) :	0.71
Log Po/w (WLOGP) :	0.68
Log Po/w (MLOGP) :	0.91
Log Po/w (SILICOS-IT) :	0.71
Consensus Log Po/w :	0.85

Druglikeness

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

Water Solubility

Log S (ESOL) :	-1.56
Solubility :	4.17 mg/ml ; 0.0278 mol/l
Class :	Very soluble
Log S (Ali) :	-1.74
Solubility :	2.74 mg/ml ; 0.0182 mol/l
Class :	Very soluble
Log S (SILICOS-IT) :	-2.0
Solubility :	1.51 mg/ml ; 0.0101 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:
Precautionary Statements:	P261-P280-P305+P351+P338	UN#:
Hazard Statements:	H302-H315-H317-H319-H335	Packing Group:
GHS Pictogram:

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