1-(3,5-Bis(trifluoromethyl)phenyl)ethanol

Introduction

CAS No. :	368-63-8	MDL No. :	MFCD01632521
Formula :	C10H8F6O	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	MMSCIQKQJVBPIR-UHFFFAOYSA-N
M.W :	258.16	Pubchem ID :	6425739
Synonyms :

Physicochemical Properties

Num. heavy atoms :	17
Num. arom. heavy atoms :	6
Fraction Csp3 :	0.4
Num. rotatable bonds :	3
Num. H-bond acceptors :	7.0
Num. H-bond donors :	1.0
Molar Refractivity :	47.38
TPSA :	20.23 Ų

Pharmacokinetics

GI absorption :	High
BBB permeant :	No
P-gp substrate :	No
CYP1A2 inhibitor :	Yes
CYP2C19 inhibitor :	No
CYP2C9 inhibitor :	No
CYP2D6 inhibitor :	Yes
CYP3A4 inhibitor :	No
Log Kp (skin permeation) :	-5.6 cm/s

Lipophilicity

Log Po/w (iLOGP) :	2.48
Log Po/w (XLOGP3) :	3.21
Log Po/w (WLOGP) :	5.76
Log Po/w (MLOGP) :	3.87
Log Po/w (SILICOS-IT) :	3.98
Consensus Log Po/w :	3.86

Druglikeness

Lipinski :	0.0
Ghose :	None
Veber :	0.0
Egan :	0.0
Muegge :	1.0
Bioavailability Score :	0.55

Water Solubility

Log S (ESOL) :	-3.53
Solubility :	0.0769 mg/ml ; 0.000298 mol/l
Class :	Soluble
Log S (Ali) :	-3.31
Solubility :	0.127 mg/ml ; 0.000493 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-4.04
Solubility :	0.0238 mg/ml ; 0.0000923 mol/l
Class :	Moderately soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	0.0
Synthetic accessibility :	2.18

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

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