2-(4-Aminocyclohexyl)ethanol

Introduction

CAS No. :	857831-26-6	MDL No. :	MFCD15072144
Formula :	C8H17NO	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	XLKSLYGRARRUJP-UHFFFAOYSA-N
M.W :	143.23	Pubchem ID :	21312787
Synonyms :		Chemical Name :	2-(4-Aminocyclohexyl)ethanol

Physicochemical Properties

Num. heavy atoms :	10
Num. arom. heavy atoms :	0
Fraction Csp3 :	1.0
Num. rotatable bonds :	2
Num. H-bond acceptors :	2.0
Num. H-bond donors :	2.0
Molar Refractivity :	42.33
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) :	-6.83 cm/s

Lipophilicity

Log Po/w (iLOGP) :	1.83
Log Po/w (XLOGP3) :	0.48
Log Po/w (WLOGP) :	0.89
Log Po/w (MLOGP) :	0.9
Log Po/w (SILICOS-IT) :	0.97
Consensus Log Po/w :	1.01

Druglikeness

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

Water Solubility

Log S (ESOL) :	-0.9
Solubility :	18.1 mg/ml ; 0.126 mol/l
Class :	Very soluble
Log S (Ali) :	-1.02
Solubility :	13.7 mg/ml ; 0.0954 mol/l
Class :	Very soluble
Log S (SILICOS-IT) :	-0.94
Solubility :	16.6 mg/ml ; 0.116 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	2.1

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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