trans-4-Aminocyclohexanol

Introduction

CAS No. :	27489-62-9	MDL No. :	MFCD00067698
Formula :	C6H13NO	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	-
M.W :	115.17	Pubchem ID :	-
Synonyms :	trans-4-Aminocyclohexan-1-ol	Chemical Name :	trans-4-Aminocyclohexanol

Physicochemical Properties

Num. heavy atoms :	8
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 :	32.71
TPSA :	46.25 Ų

Pharmacokinetics

GI absorption :	High
BBB permeant :	No
P-gp substrate :	No
CYP1A2 inhibitor :	No
CYP2C19 inhibitor :	No
CYP2C9 inhibitor :	No
CYP2D6 inhibitor :	No
CYP3A4 inhibitor :	No
Log Kp (skin permeation) :	-7.05 cm/s

Lipophilicity

Log Po/w (iLOGP) :	1.41
Log Po/w (XLOGP3) :	-0.06
Log Po/w (WLOGP) :	0.25
Log Po/w (MLOGP) :	0.21
Log Po/w (SILICOS-IT) :	0.39
Consensus Log Po/w :	0.44

Druglikeness

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

Water Solubility

Log S (ESOL) :	-0.52
Solubility :	35.1 mg/ml ; 0.305 mol/l
Class :	Very soluble
Log S (Ali) :	-0.46
Solubility :	39.9 mg/ml ; 0.347 mol/l
Class :	Very soluble
Log S (SILICOS-IT) :	-0.1
Solubility :	92.3 mg/ml ; 0.802 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	1.91

Signal Word:	Danger	Class:	8
Precautionary Statements:	P301+P330+P331-P303+P361+P353-P363-P304+P340-P310-P321-P260-P264-P280-P305+P351+P338-P405-P501	UN#:	3259
Hazard Statements:	H314	Packing Group:	Ⅲ
GHS Pictogram:

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