trans-3-Phenylacrylamide

Introduction

CAS No. :	22031-64-7	MDL No. :	MFCD00008033
Formula :	C9H9NO	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	APEJMQOBVMLION-VOTSOKGWSA-N
M.W :	147.17	Pubchem ID :	5273472
Synonyms :		Chemical Name :	trans-3-Phenylacrylamide

Physicochemical Properties

Num. heavy atoms :	11
Num. arom. heavy atoms :	6
Fraction Csp3 :	0.0
Num. rotatable bonds :	2
Num. H-bond acceptors :	1.0
Num. H-bond donors :	1.0
Molar Refractivity :	44.25
TPSA :	43.09 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) :	-6.18 cm/s

Lipophilicity

Log Po/w (iLOGP) :	1.37
Log Po/w (XLOGP3) :	1.43
Log Po/w (WLOGP) :	1.08
Log Po/w (MLOGP) :	1.49
Log Po/w (SILICOS-IT) :	1.46
Consensus Log Po/w :	1.36

Druglikeness

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

Water Solubility

Log S (ESOL) :	-1.93
Solubility :	1.75 mg/ml ; 0.0119 mol/l
Class :	Very soluble
Log S (Ali) :	-1.94
Solubility :	1.69 mg/ml ; 0.0115 mol/l
Class :	Very soluble
Log S (SILICOS-IT) :	-2.06
Solubility :	1.3 mg/ml ; 0.00881 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	1.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	1.78

Signal Word:	Warning	Class:	N/A
Precautionary Statements:	P264-P270-P301+P312+P330-P501	UN#:	N/A
Hazard Statements:	H302	Packing Group:	N/A
GHS Pictogram:

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