2,6-Di-tert-butyl-4-methylcyclohexanol

Introduction

CAS No. :	163119-16-2	MDL No. :	MFCD00278493
Formula :	C15H30O	Boiling Point :	No data available
Linear Structure Formula :	-	InChI Key :	OIXQKWDQCODZGF-UHFFFAOYSA-N
M.W :	226.40	Pubchem ID :	2782298
Synonyms :

Physicochemical Properties

Num. heavy atoms :	16
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 :	72.75
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) :	-4.23 cm/s

Lipophilicity

Log Po/w (iLOGP) :	3.43
Log Po/w (XLOGP3) :	4.86
Log Po/w (WLOGP) :	4.1
Log Po/w (MLOGP) :	3.81
Log Po/w (SILICOS-IT) :	3.19
Consensus Log Po/w :	3.88

Druglikeness

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

Water Solubility

Log S (ESOL) :	-4.17
Solubility :	0.0152 mg/ml ; 0.0000671 mol/l
Class :	Moderately soluble
Log S (Ali) :	-5.02
Solubility :	0.00217 mg/ml ; 0.00000957 mol/l
Class :	Moderately soluble
Log S (SILICOS-IT) :	-2.87
Solubility :	0.309 mg/ml ; 0.00136 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	2.0
Synthetic accessibility :	3.31

Signal Word:	Warning	Class:
Precautionary Statements:	P280-P305+P351+P338	UN#:
Hazard Statements:	H302	Packing Group:
GHS Pictogram:

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