4-Aminocyclohexanecarbonitrile hydrochloride

Introduction

CAS No. :	1303968-08-2	MDL No. :	MFCD18914312
Formula :	C7H13ClN2	Boiling Point :	No data available
Linear Structure Formula :	-	InChI Key :	-
M.W :	160.65	Pubchem ID :	-
Synonyms :

Physicochemical Properties

Num. heavy atoms :	10
Num. arom. heavy atoms :	0
Fraction Csp3 :	0.86
Num. rotatable bonds :	0
Num. H-bond acceptors :	2.0
Num. H-bond donors :	1.0
Molar Refractivity :	43.07
TPSA :	49.81 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 :	Yes
Log Kp (skin permeation) :	-6.51 cm/s

Lipophilicity

Log Po/w (iLOGP) :	0.0
Log Po/w (XLOGP3) :	1.08
Log Po/w (WLOGP) :	1.83
Log Po/w (MLOGP) :	0.76
Log Po/w (SILICOS-IT) :	0.79
Consensus Log Po/w :	0.89

Druglikeness

Lipinski :	0.0
Ghose :	None
Veber :	0.0
Egan :	0.0
Muegge :	1.0
Bioavailability Score :	0.55

Water Solubility

Log S (ESOL) :	-1.52
Solubility :	4.89 mg/ml ; 0.0305 mol/l
Class :	Very soluble
Log S (Ali) :	-1.72
Solubility :	3.08 mg/ml ; 0.0191 mol/l
Class :	Very soluble
Log S (SILICOS-IT) :	-0.77
Solubility :	27.3 mg/ml ; 0.17 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	2.45

Signal Word:	Warning	Class:
Precautionary Statements:	P261-P305+P351+P338	UN#:
Hazard Statements:	H302-H315-H319-H335	Packing Group:
GHS Pictogram:

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