4-Hydroxy-4-(trifluoromethyl)cyclohexanecarboxylic acid

Introduction

CAS No. :	1163729-47-2	MDL No. :	MFCD13659409
Formula :	C8H11F3O3	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	FIUBKGKIMNZJSO-UHFFFAOYSA-N
M.W :	212.17	Pubchem ID :	57345813
Synonyms :

Physicochemical Properties

Num. heavy atoms :	14
Num. arom. heavy atoms :	0
Fraction Csp3 :	0.88
Num. rotatable bonds :	2
Num. H-bond acceptors :	6.0
Num. H-bond donors :	2.0
Molar Refractivity :	41.62
TPSA :	57.53 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) :	-6.69 cm/s

Lipophilicity

Log Po/w (iLOGP) :	1.23
Log Po/w (XLOGP3) :	1.27
Log Po/w (WLOGP) :	2.82
Log Po/w (MLOGP) :	1.16
Log Po/w (SILICOS-IT) :	1.45
Consensus Log Po/w :	1.58

Druglikeness

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

Water Solubility

Log S (ESOL) :	-1.82
Solubility :	3.19 mg/ml ; 0.015 mol/l
Class :	Very soluble
Log S (Ali) :	-2.08
Solubility :	1.78 mg/ml ; 0.00837 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-1.0
Solubility :	21.3 mg/ml ; 0.1 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	2.58

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

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