trans-(4-(Trifluoromethyl)cyclohexyl)methanol

Introduction

CAS No. :	1202577-61-4	MDL No. :	MFCD29054589
Formula :	C8H13F3O	Boiling Point :	No data available
Linear Structure Formula :	-	InChI Key :	DYUAPKHFRXRMTL-UHFFFAOYSA-N
M.W :	182.18	Pubchem ID :	44228198
Synonyms :

Physicochemical Properties

Num. heavy atoms :	12
Num. arom. heavy atoms :	0
Fraction Csp3 :	1.0
Num. rotatable bonds :	2
Num. H-bond acceptors :	4.0
Num. H-bond donors :	1.0
Molar Refractivity :	39.81
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) :	-5.73 cm/s

Lipophilicity

Log Po/w (iLOGP) :	2.04
Log Po/w (XLOGP3) :	2.37
Log Po/w (WLOGP) :	3.61
Log Po/w (MLOGP) :	2.3
Log Po/w (SILICOS-IT) :	2.36
Consensus Log Po/w :	2.54

Druglikeness

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

Water Solubility

Log S (ESOL) :	-2.33
Solubility :	0.851 mg/ml ; 0.00467 mol/l
Class :	Soluble
Log S (Ali) :	-2.44
Solubility :	0.669 mg/ml ; 0.00367 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-1.8
Solubility :	2.87 mg/ml ; 0.0158 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	2.54

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

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