3-Phenylpropiolonitrile

Introduction

CAS No. :	935-02-4	MDL No. :	MFCD01778249
Formula :	C9H5N	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	IYXVSRXFGYDNEV-UHFFFAOYSA-N
M.W :	127.14	Pubchem ID :	96382
Synonyms :

Physicochemical Properties

Num. heavy atoms :	10
Num. arom. heavy atoms :	6
Fraction Csp3 :	0.0
Num. rotatable bonds :	0
Num. H-bond acceptors :	1.0
Num. H-bond donors :	0.0
Molar Refractivity :	38.93
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) :	-5.49 cm/s

Lipophilicity

Log Po/w (iLOGP) :	2.03
Log Po/w (XLOGP3) :	2.23
Log Po/w (WLOGP) :	1.64
Log Po/w (MLOGP) :	2.01
Log Po/w (SILICOS-IT) :	2.15
Consensus Log Po/w :	2.01

Druglikeness

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

Water Solubility

Log S (ESOL) :	-2.48
Solubility :	0.424 mg/ml ; 0.00333 mol/l
Class :	Soluble
Log S (Ali) :	-2.36
Solubility :	0.549 mg/ml ; 0.00432 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-2.52
Solubility :	0.38 mg/ml ; 0.00299 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	1.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	2.2

Signal Word:	Danger	Class:	6.1
Precautionary Statements:	P301+P310	UN#:	2811
Hazard Statements:	H301	Packing Group:	Ⅲ
GHS Pictogram:

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