4-(Trifluoromethyl)cyclohexanol

Introduction

CAS No. :	30129-18-1	MDL No. :	MFCD00102144
Formula :	C7H11F3O	Boiling Point :	No data available
Linear Structure Formula :	-	InChI Key :	-
M.W :	168.16	Pubchem ID :	-
Synonyms :

Physicochemical Properties

Num. heavy atoms :	11
Num. arom. heavy atoms :	0
Fraction Csp3 :	1.0
Num. rotatable bonds :	1
Num. H-bond acceptors :	4.0
Num. H-bond donors :	1.0
Molar Refractivity :	35.0
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) :	-5.64 cm/s

Lipophilicity

Log Po/w (iLOGP) :	1.82
Log Po/w (XLOGP3) :	2.37
Log Po/w (WLOGP) :	3.36
Log Po/w (MLOGP) :	1.99
Log Po/w (SILICOS-IT) :	2.04
Consensus Log Po/w :	2.32

Druglikeness

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

Water Solubility

Log S (ESOL) :	-2.31
Solubility :	0.824 mg/ml ; 0.0049 mol/l
Class :	Soluble
Log S (Ali) :	-2.44
Solubility :	0.617 mg/ml ; 0.00367 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-1.39
Solubility :	6.83 mg/ml ; 0.0406 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	2.42

Signal Word:	Warning	Class:
Precautionary Statements:	P261-P280-P305+P351+P338	UN#:
Hazard Statements:	H227-H302+H312+H332-H315-H319-H335	Packing Group:
GHS Pictogram:

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