3-(4-Chlorophenyl)-N-(3-methoxyphenyl)acrylamide

Introduction

CAS No. :	472981-92-3	MDL No. :	MFCD01033818
Formula :	C16H14ClNO2	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	RYAMDQKWNKKFHD-JXMROGBWSA-N
M.W :	287.74	Pubchem ID :	667594
Synonyms :		Chemical Name :	3-(4-Chlorophenyl)-N-(3-methoxyphenyl)acrylamide

Physicochemical Properties

Num. heavy atoms :	20
Num. arom. heavy atoms :	12
Fraction Csp3 :	0.06
Num. rotatable bonds :	5
Num. H-bond acceptors :	2.0
Num. H-bond donors :	1.0
Molar Refractivity :	81.87
TPSA :	38.33 Ų

Pharmacokinetics

GI absorption :	High
BBB permeant :	Yes
P-gp substrate :	No
CYP1A2 inhibitor :	Yes
CYP2C19 inhibitor :	Yes
CYP2C9 inhibitor :	Yes
CYP2D6 inhibitor :	Yes
CYP3A4 inhibitor :	Yes
Log Kp (skin permeation) :	-5.07 cm/s

Lipophilicity

Log Po/w (iLOGP) :	2.9
Log Po/w (XLOGP3) :	4.21
Log Po/w (WLOGP) :	3.7
Log Po/w (MLOGP) :	3.33
Log Po/w (SILICOS-IT) :	3.82
Consensus Log Po/w :	3.59

Druglikeness

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

Water Solubility

Log S (ESOL) :	-4.39
Solubility :	0.0117 mg/ml ; 0.0000407 mol/l
Class :	Moderately soluble
Log S (Ali) :	-4.72
Solubility :	0.00542 mg/ml ; 0.0000188 mol/l
Class :	Moderately soluble
Log S (SILICOS-IT) :	-5.74
Solubility :	0.00052 mg/ml ; 0.00000181 mol/l
Class :	Moderately soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	1.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	2.33

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

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