N-(1-Phenylvinyl)acetamide

Introduction

CAS No. :	57957-24-1	MDL No. :	MFCD09033632
Formula :	C10H11NO	Boiling Point :	-
Linear Structure Formula :	CH2C(C6H5)NHCOCH3	InChI Key :	IXRNQIKIVWWFBH-UHFFFAOYSA-N
M.W :	161.20	Pubchem ID :	10307885
Synonyms :

Physicochemical Properties

Num. heavy atoms :	12
Num. arom. heavy atoms :	6
Fraction Csp3 :	0.1
Num. rotatable bonds :	3
Num. H-bond acceptors :	1.0
Num. H-bond donors :	1.0
Molar Refractivity :	49.15
TPSA :	29.1 Ų

Pharmacokinetics

GI absorption :	High
BBB permeant :	Yes
P-gp substrate :	No
CYP1A2 inhibitor :	Yes
CYP2C19 inhibitor :	No
CYP2C9 inhibitor :	No
CYP2D6 inhibitor :	No
CYP3A4 inhibitor :	No
Log Kp (skin permeation) :	-6.1 cm/s

Lipophilicity

Log Po/w (iLOGP) :	1.75
Log Po/w (XLOGP3) :	1.67
Log Po/w (WLOGP) :	1.79
Log Po/w (MLOGP) :	1.79
Log Po/w (SILICOS-IT) :	1.9
Consensus Log Po/w :	1.78

Druglikeness

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

Water Solubility

Log S (ESOL) :	-2.06
Solubility :	1.39 mg/ml ; 0.00864 mol/l
Class :	Soluble
Log S (Ali) :	-1.9
Solubility :	2.05 mg/ml ; 0.0127 mol/l
Class :	Very soluble
Log S (SILICOS-IT) :	-3.22
Solubility :	0.0971 mg/ml ; 0.000603 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	1.33

Signal Word:	Warning	Class:	N/A
Precautionary Statements:	P280-P305+P351+P338	UN#:	N/A
Hazard Statements:	H302	Packing Group:	N/A
GHS Pictogram:

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