3,3,5-Trimethylcyclohexanol

Introduction

CAS No. :	116-02-9	MDL No. :	MFCD00019378
Formula :	C9H18O	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	BRRVXFOKWJKTGG-UHFFFAOYSA-N
M.W :	142.24	Pubchem ID :	8298
Synonyms :		Chemical Name :	3,3,5-Trimethylcyclohexanol

Physicochemical Properties

Num. heavy atoms :	10
Num. arom. heavy atoms :	0
Fraction Csp3 :	1.0
Num. rotatable bonds :	0
Num. H-bond acceptors :	1.0
Num. H-bond donors :	1.0
Molar Refractivity :	44.16
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) :	-5.31 cm/s

Lipophilicity

Log Po/w (iLOGP) :	2.27
Log Po/w (XLOGP3) :	2.62
Log Po/w (WLOGP) :	2.19
Log Po/w (MLOGP) :	2.15
Log Po/w (SILICOS-IT) :	1.99
Consensus Log Po/w :	2.24

Druglikeness

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

Water Solubility

Log S (ESOL) :	-2.37
Solubility :	0.603 mg/ml ; 0.00424 mol/l
Class :	Soluble
Log S (Ali) :	-2.69
Solubility :	0.287 mg/ml ; 0.00202 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-1.64
Solubility :	3.29 mg/ml ; 0.0231 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	2.35

Signal Word:	Warning	Class:	N/A
Precautionary Statements:	P261-P305+P351+P338	UN#:	N/A
Hazard Statements:	H319-H335	Packing Group:	N/A
GHS Pictogram:

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