(1R,2S,5R)-2-Isopropyl-5-methylcyclohexanol

Introduction

CAS No. :	2216-51-5	MDL No. :	MFCD00062979
Formula :	C10H20O	Boiling Point :	-
Linear Structure Formula :	(HO)C6H9(CH3)CH(CH3)2	InChI Key :	NOOLISFMXDJSKH-KXUCPTDWSA-N
M.W :	156.27	Pubchem ID :	16666
Synonyms :	Menthomenthol	Chemical Name :	(1R,2S,5R)-2-Isopropyl-5-methylcyclohexanol

Physicochemical Properties

Num. heavy atoms :	11
Num. arom. heavy atoms :	0
Fraction Csp3 :	1.0
Num. rotatable bonds :	1
Num. H-bond acceptors :	1.0
Num. H-bond donors :	1.0
Molar Refractivity :	49.23
TPSA :	20.23 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) :	-4.84 cm/s

Lipophilicity

Log Po/w (iLOGP) :	2.63
Log Po/w (XLOGP3) :	3.4
Log Po/w (WLOGP) :	2.44
Log Po/w (MLOGP) :	2.45
Log Po/w (SILICOS-IT) :	2.06
Consensus Log Po/w :	2.59

Druglikeness

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

Water Solubility

Log S (ESOL) :	-2.88
Solubility :	0.204 mg/ml ; 0.0013 mol/l
Class :	Soluble
Log S (Ali) :	-3.5
Solubility :	0.0489 mg/ml ; 0.000313 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-1.48
Solubility :	5.22 mg/ml ; 0.0334 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	2.63

Signal Word:	Warning	Class:	N/A
Precautionary Statements:	P273-P301+P312+P330-P302+P352-P305+P351+P338	UN#:	N/A
Hazard Statements:	H302-H315-H319-H335-H413	Packing Group:	N/A
GHS Pictogram:

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