Cyclohexanecarbonitrile

Introduction

CAS No. :	766-05-2	MDL No. :	MFCD00040444
Formula :	C7H11N	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	VBWIZSYFQSOUFQ-UHFFFAOYSA-N
M.W :	109.17	Pubchem ID :	69834
Synonyms :

Physicochemical Properties

Num. heavy atoms :	8
Num. arom. heavy atoms :	0
Fraction Csp3 :	0.86
Num. rotatable bonds :	0
Num. H-bond acceptors :	1.0
Num. H-bond donors :	0.0
Molar Refractivity :	33.4
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) :	-5.5 cm/s

Lipophilicity

Log Po/w (iLOGP) :	1.77
Log Po/w (XLOGP3) :	2.06
Log Po/w (WLOGP) :	2.09
Log Po/w (MLOGP) :	1.35
Log Po/w (SILICOS-IT) :	1.97
Consensus Log Po/w :	1.85

Druglikeness

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

Water Solubility

Log S (ESOL) :	-1.81
Solubility :	1.67 mg/ml ; 0.0153 mol/l
Class :	Very soluble
Log S (Ali) :	-2.19
Solubility :	0.707 mg/ml ; 0.00648 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-1.34
Solubility :	5.01 mg/ml ; 0.0459 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	1.61

Signal Word:	Danger	Class:	6.1
Precautionary Statements:	P210-P264-P270-P280-P301+P310+P330-P370+P378-P403+P235-P405-P501	UN#:	3276
Hazard Statements:	H301-H227	Packing Group:	Ⅲ
GHS Pictogram:

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