(1S,2R)-2-Aminocyclohexanol hydrochloride

Introduction

CAS No. :	200352-28-9	MDL No. :	MFCD11618003
Formula :	C6H14ClNO	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	LKKCSUHCVGCGFA-IBTYICNHSA-N
M.W :	151.63	Pubchem ID :	17039400
Synonyms :

Physicochemical Properties

Num. heavy atoms :	9
Num. arom. heavy atoms :	0
Fraction Csp3 :	1.0
Num. rotatable bonds :	0
Num. H-bond acceptors :	2.0
Num. H-bond donors :	2.0
Molar Refractivity :	39.68
TPSA :	46.25 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) :	-6.7 cm/s

Lipophilicity

Log Po/w (iLOGP) :	0.0
Log Po/w (XLOGP3) :	0.74
Log Po/w (WLOGP) :	1.05
Log Po/w (MLOGP) :	0.57
Log Po/w (SILICOS-IT) :	0.39
Consensus Log Po/w :	0.55

Druglikeness

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

Water Solubility

Log S (ESOL) :	-1.25
Solubility :	8.6 mg/ml ; 0.0567 mol/l
Class :	Very soluble
Log S (Ali) :	-1.29
Solubility :	7.77 mg/ml ; 0.0512 mol/l
Class :	Very soluble
Log S (SILICOS-IT) :	-0.1
Solubility :	122.0 mg/ml ; 0.802 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	1.97

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

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