102-28-3|N-(3-Aminophenyl)acetamide

Introduction

CAS No. :	102-28-3	MDL No. :	MFCD00025229
Formula :	C8H10N2O	Boiling Point :	-
Linear Structure Formula :	C6H4CH3C(O)NHNH2	InChI Key :	PEMGGJDINLGTON-UHFFFAOYSA-N
M.W :	150.18	Pubchem ID :	7604
Synonyms :		Chemical Name :	N-(3-Aminophenyl)acetamide

Physicochemical Properties

Num. heavy atoms :	11
Num. arom. heavy atoms :	6
Fraction Csp3 :	0.12
Num. rotatable bonds :	2
Num. H-bond acceptors :	1.0
Num. H-bond donors :	2.0
Molar Refractivity :	45.16
TPSA :	55.12 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) :	-6.6 cm/s

Lipophilicity

Log Po/w (iLOGP) :	1.11
Log Po/w (XLOGP3) :	0.87
Log Po/w (WLOGP) :	1.04
Log Po/w (MLOGP) :	0.91
Log Po/w (SILICOS-IT) :	0.65
Consensus Log Po/w :	0.92

Druglikeness

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

Water Solubility

Log S (ESOL) :	-1.59
Solubility :	3.85 mg/ml ; 0.0257 mol/l
Class :	Very soluble
Log S (Ali) :	-1.61
Solubility :	3.67 mg/ml ; 0.0245 mol/l
Class :	Very soluble
Log S (SILICOS-IT) :	-2.41
Solubility :	0.588 mg/ml ; 0.00392 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	1.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	1.3

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

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