1-Cyclohexylpropan-2-amine hydrochloride

Introduction

CAS No. :	5471-54-5	MDL No. :	MFCD01734732
Formula :	C9H20ClN	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	PPXNTFHIFWDWGS-UHFFFAOYSA-N
M.W :	177.71	Pubchem ID :	115664
Synonyms :

Physicochemical Properties

Num. heavy atoms :	11
Num. arom. heavy atoms :	0
Fraction Csp3 :	1.0
Num. rotatable bonds :	2
Num. H-bond acceptors :	1.0
Num. H-bond donors :	1.0
Molar Refractivity :	52.94
TPSA :	26.02 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) :	-4.71 cm/s

Lipophilicity

Log Po/w (iLOGP) :	0.0
Log Po/w (XLOGP3) :	3.76
Log Po/w (WLOGP) :	3.11
Log Po/w (MLOGP) :	2.45
Log Po/w (SILICOS-IT) :	2.04
Consensus Log Po/w :	2.27

Druglikeness

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

Water Solubility

Log S (ESOL) :	-3.18
Solubility :	0.118 mg/ml ; 0.000663 mol/l
Class :	Soluble
Log S (Ali) :	-4.0
Solubility :	0.0178 mg/ml ; 0.0001 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-1.77
Solubility :	3.0 mg/ml ; 0.0169 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	2.0
Synthetic accessibility :	2.03

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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