4-(tert-Butyl)cyclohexanol

Introduction

CAS No. :	98-52-2	MDL No. :	MFCD00001473
Formula :	C10H20O	Boiling Point :	-
Linear Structure Formula :	HOC6H10C(CH3)3	InChI Key :	CCOQPGVQAWPUPE-UHFFFAOYSA-N
M.W :	156.27	Pubchem ID :	7391
Synonyms :

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 :	48.97
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) :	-5.14 cm/s

Lipophilicity

Log Po/w (iLOGP) :	2.44
Log Po/w (XLOGP3) :	2.98
Log Po/w (WLOGP) :	2.58
Log Po/w (MLOGP) :	2.45
Log Po/w (SILICOS-IT) :	2.19
Consensus Log Po/w :	2.53

Druglikeness

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

Water Solubility

Log S (ESOL) :	-2.62
Solubility :	0.375 mg/ml ; 0.0024 mol/l
Class :	Soluble
Log S (Ali) :	-3.07
Solubility :	0.134 mg/ml ; 0.000854 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-1.71
Solubility :	3.07 mg/ml ; 0.0196 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	2.45

Signal Word:	Warning	Class:	N/A
Precautionary Statements:	P264-P270-P301+P312-P330-P501	UN#:	N/A
Hazard Statements:	H302	Packing Group:	N/A
GHS Pictogram:

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