2-(2-Amino-3-benzoylphenyl)acetamide

Introduction

CAS No. :	78281-72-8	MDL No. :	MFCD08067732
Formula :	C15H14N2O2	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	QEFAQIPZVLVERP-UHFFFAOYSA-N
M.W :	254.28	Pubchem ID :	151075
Synonyms :	AL 6515;AHR 9434;Nevanac	Chemical Name :	2-(2-Amino-3-benzoylphenyl)acetamide

Physicochemical Properties

Num. heavy atoms :	19
Num. arom. heavy atoms :	12
Fraction Csp3 :	0.07
Num. rotatable bonds :	4
Num. H-bond acceptors :	2.0
Num. H-bond donors :	2.0
Molar Refractivity :	73.4
TPSA :	86.18 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) :	-6.47 cm/s

Lipophilicity

Log Po/w (iLOGP) :	1.61
Log Po/w (XLOGP3) :	1.95
Log Po/w (WLOGP) :	1.54
Log Po/w (MLOGP) :	1.45
Log Po/w (SILICOS-IT) :	2.2
Consensus Log Po/w :	1.75

Druglikeness

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

Water Solubility

Log S (ESOL) :	-2.85
Solubility :	0.36 mg/ml ; 0.00142 mol/l
Class :	Soluble
Log S (Ali) :	-3.38
Solubility :	0.105 mg/ml ; 0.000413 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-4.5
Solubility :	0.00799 mg/ml ; 0.0000314 mol/l
Class :	Moderately soluble

Medicinal Chemistry

PAINS :	1.0 alert
Brenk :	1.0 alert
Leadlikeness :	0.0
Synthetic accessibility :	2.03

Signal Word:	Danger	Class:	9
Precautionary Statements:	P264-P270-P273-P280-P301+P312+P330-P302+P352+P312-P305+P351+P338+P310-P332+P313-P391-P501	UN#:	3077
Hazard Statements:	H302+H312-H315-H318-H411	Packing Group:	Ⅲ
GHS Pictogram:

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