1-Phenyl-1-cyclopropanecarbonitrile

Introduction

CAS No. :	935-44-4	MDL No. :	MFCD00001270
Formula :	C10H9N	Boiling Point :	No data available
Linear Structure Formula :	-	InChI Key :	ZHFURHRJUWYDKG-UHFFFAOYSA-N
M.W :	143.19	Pubchem ID :	70288
Synonyms :

Physicochemical Properties

Num. heavy atoms :	11
Num. arom. heavy atoms :	6
Fraction Csp3 :	0.3
Num. rotatable bonds :	1
Num. H-bond acceptors :	1.0
Num. H-bond donors :	0.0
Molar Refractivity :	43.35
TPSA :	23.79 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) :	-5.81 cm/s

Lipophilicity

Log Po/w (iLOGP) :	2.0
Log Po/w (XLOGP3) :	1.92
Log Po/w (WLOGP) :	2.18
Log Po/w (MLOGP) :	2.01
Log Po/w (SILICOS-IT) :	2.88
Consensus Log Po/w :	2.2

Druglikeness

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

Water Solubility

Log S (ESOL) :	-2.27
Solubility :	0.76 mg/ml ; 0.00531 mol/l
Class :	Soluble
Log S (Ali) :	-2.04
Solubility :	1.3 mg/ml ; 0.00905 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-3.28
Solubility :	0.0757 mg/ml ; 0.000528 mol/l
Class :	Soluble

Medicinal Chemistry

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

Signal Word:	Warning	Class:
Precautionary Statements:	P261-P264-P270-P271-P280-P301+P312+P330-P302+P352+P312-P304+P340+P312-P363-P501	UN#:
Hazard Statements:	H302-H312-H332	Packing Group:
GHS Pictogram:

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