2-(trans-4-Aminocyclohexyl)acetonitrile hydrochloride

Introduction

CAS No. :	1313279-48-9	MDL No. :	MFCD30146461
Formula :	C8H15ClN2	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	PVCCBMZCSWIUCI-UHFFFAOYSA-N
M.W :	174.67	Pubchem ID :	67123709
Synonyms :		Chemical Name :	2-(trans-4-Aminocyclohexyl)acetonitrile hydrochloride

Physicochemical Properties

Num. heavy atoms :	11
Num. arom. heavy atoms :	0
Fraction Csp3 :	0.88
Num. rotatable bonds :	1
Num. H-bond acceptors :	2.0
Num. H-bond donors :	1.0
Molar Refractivity :	47.88
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 :	No
Log Kp (skin permeation) :	-6.44 cm/s

Lipophilicity

Log Po/w (iLOGP) :	0.0
Log Po/w (XLOGP3) :	1.3
Log Po/w (WLOGP) :	2.22
Log Po/w (MLOGP) :	1.07
Log Po/w (SILICOS-IT) :	1.1
Consensus Log Po/w :	1.14

Druglikeness

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

Water Solubility

Log S (ESOL) :	-1.68
Solubility :	3.68 mg/ml ; 0.0211 mol/l
Class :	Very soluble
Log S (Ali) :	-1.95
Solubility :	1.98 mg/ml ; 0.0113 mol/l
Class :	Very soluble
Log S (SILICOS-IT) :	-1.19
Solubility :	11.3 mg/ml ; 0.0647 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	2.53

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

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