(E)-3-Phenylacrylonitrile

Introduction

CAS No. :	1885-38-7	MDL No. :	MFCD00001930
Formula :	C9H7N	Boiling Point :	No data available
Linear Structure Formula :	-	InChI Key :	ZWKNLRXFUTWSOY-QPJJXVBHSA-N
M.W :	129.16	Pubchem ID :	1550846
Synonyms :

Physicochemical Properties

Num. heavy atoms :	10
Num. arom. heavy atoms :	6
Fraction Csp3 :	0.0
Num. rotatable bonds :	1
Num. H-bond acceptors :	1.0
Num. H-bond donors :	0.0
Molar Refractivity :	41.09
TPSA :	23.79 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) :	-5.7 cm/s

Lipophilicity

Log Po/w (iLOGP) :	1.82
Log Po/w (XLOGP3) :	1.96
Log Po/w (WLOGP) :	2.11
Log Po/w (MLOGP) :	2.01
Log Po/w (SILICOS-IT) :	2.3
Consensus Log Po/w :	2.04

Druglikeness

Lipinski :	0.0
Ghose :	None
Veber :	0.0
Egan :	0.0
Muegge :	2.0
Bioavailability Score :	0.55

Water Solubility

Log S (ESOL) :	-2.25
Solubility :	0.72 mg/ml ; 0.00558 mol/l
Class :	Soluble
Log S (Ali) :	-2.08
Solubility :	1.06 mg/ml ; 0.00823 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-2.53
Solubility :	0.378 mg/ml ; 0.00292 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	1.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	1.99

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

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