trans-4-(Trifluoromethyl)cyclohexane-carboxylicacid

Introduction

CAS No. :	133261-33-3	MDL No. :	MFCD09037363
Formula :	C8H11F3O2	Boiling Point :	No data available
Linear Structure Formula :	-	InChI Key :	LMEAZIIFLVDISW-UHFFFAOYSA-N
M.W :	196.17	Pubchem ID :	2779182
Synonyms :

Physicochemical Properties

Num. heavy atoms :	13
Num. arom. heavy atoms :	0
Fraction Csp3 :	0.88
Num. rotatable bonds :	2
Num. H-bond acceptors :	5.0
Num. H-bond donors :	1.0
Molar Refractivity :	40.42
TPSA :	37.3 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) :	-5.84 cm/s

Lipophilicity

Log Po/w (iLOGP) :	1.59
Log Po/w (XLOGP3) :	2.33
Log Po/w (WLOGP) :	3.7
Log Po/w (MLOGP) :	2.04
Log Po/w (SILICOS-IT) :	1.93
Consensus Log Po/w :	2.32

Druglikeness

Lipinski :	0.0
Ghose :	None
Veber :	0.0
Egan :	0.0
Muegge :	1.0
Bioavailability Score :	0.56

Water Solubility

Log S (ESOL) :	-2.39
Solubility :	0.795 mg/ml ; 0.00405 mol/l
Class :	Soluble
Log S (Ali) :	-2.75
Solubility :	0.347 mg/ml ; 0.00177 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-1.35
Solubility :	8.76 mg/ml ; 0.0447 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	2.43

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

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