N-(3-Amino-4-methoxyphenyl)acetamide

Introduction

CAS No. :	6375-47-9	MDL No. :	MFCD00008676
Formula :	C9H12N2O2	Boiling Point :	No data available
Linear Structure Formula :	-	InChI Key :	SJWQCBCAGCEWCV-UHFFFAOYSA-N
M.W :	180.20	Pubchem ID :	80779
Synonyms :

Physicochemical Properties

Num. heavy atoms :	13
Num. arom. heavy atoms :	6
Fraction Csp3 :	0.22
Num. rotatable bonds :	3
Num. H-bond acceptors :	2.0
Num. H-bond donors :	2.0
Molar Refractivity :	51.65
TPSA :	64.35 Ų

Pharmacokinetics

GI absorption :	High
BBB permeant :	Yes
P-gp substrate :	No
CYP1A2 inhibitor :	No
CYP2C19 inhibitor :	No
CYP2C9 inhibitor :	No
CYP2D6 inhibitor :	No
CYP3A4 inhibitor :	No
Log Kp (skin permeation) :	-7.04 cm/s

Lipophilicity

Log Po/w (iLOGP) :	1.49
Log Po/w (XLOGP3) :	0.5
Log Po/w (WLOGP) :	1.05
Log Po/w (MLOGP) :	0.65
Log Po/w (SILICOS-IT) :	0.67
Consensus Log Po/w :	0.87

Druglikeness

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

Water Solubility

Log S (ESOL) :	-1.42
Solubility :	6.92 mg/ml ; 0.0384 mol/l
Class :	Very soluble
Log S (Ali) :	-1.42
Solubility :	6.83 mg/ml ; 0.0379 mol/l
Class :	Very soluble
Log S (SILICOS-IT) :	-2.55
Solubility :	0.504 mg/ml ; 0.0028 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	1.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	1.54

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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