2-Cyclohexylacetonitrile

Introduction

CAS No. :	4435-14-7	MDL No. :	MFCD00058667
Formula :	C8H13N	Boiling Point :	No data available
Linear Structure Formula :	-	InChI Key :	MXFPACNADGXIQY-UHFFFAOYSA-N
M.W :	123.20	Pubchem ID :	10953488
Synonyms :

Physicochemical Properties

Num. heavy atoms :	9
Num. arom. heavy atoms :	0
Fraction Csp3 :	0.88
Num. rotatable bonds :	1
Num. H-bond acceptors :	1.0
Num. H-bond donors :	0.0
Molar Refractivity :	38.2
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) :	-5.17 cm/s

Lipophilicity

Log Po/w (iLOGP) :	1.97
Log Po/w (XLOGP3) :	2.65
Log Po/w (WLOGP) :	2.48
Log Po/w (MLOGP) :	1.68
Log Po/w (SILICOS-IT) :	2.26
Consensus Log Po/w :	2.21

Druglikeness

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

Water Solubility

Log S (ESOL) :	-2.21
Solubility :	0.764 mg/ml ; 0.0062 mol/l
Class :	Soluble
Log S (Ali) :	-2.8
Solubility :	0.195 mg/ml ; 0.00158 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-1.76
Solubility :	2.13 mg/ml ; 0.0173 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	1.7

Signal Word:	Danger	Class:	6.1
Precautionary Statements:	P261-P264-P270-P271-P280-P301+P310+P330-P302+P352+P312-P304+P340+P311-P361-P363-P403+P233-P405-P501	UN#:	2810
Hazard Statements:	H301-H311-H331	Packing Group:	Ⅲ
GHS Pictogram:

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