2-(3-(Trifluoromethoxy)phenyl)ethanol

Introduction

CAS No. :	642444-30-2	MDL No. :	MFCD04973783
Formula :	C9H9F3O2	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	YPZUGJLCXIAZNI-UHFFFAOYSA-N
M.W :	206.16	Pubchem ID :	10632075
Synonyms :

Physicochemical Properties

Num. heavy atoms :	14
Num. arom. heavy atoms :	6
Fraction Csp3 :	0.33
Num. rotatable bonds :	4
Num. H-bond acceptors :	5.0
Num. H-bond donors :	1.0
Molar Refractivity :	44.06
TPSA :	29.46 Ų

Pharmacokinetics

GI absorption :	High
BBB permeant :	Yes
P-gp substrate :	No
CYP1A2 inhibitor :	Yes
CYP2C19 inhibitor :	No
CYP2C9 inhibitor :	No
CYP2D6 inhibitor :	No
CYP3A4 inhibitor :	No
Log Kp (skin permeation) :	-5.67 cm/s

Lipophilicity

Log Po/w (iLOGP) :	2.2
Log Po/w (XLOGP3) :	2.66
Log Po/w (WLOGP) :	3.38
Log Po/w (MLOGP) :	1.98
Log Po/w (SILICOS-IT) :	2.58
Consensus Log Po/w :	2.56

Druglikeness

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

Water Solubility

Log S (ESOL) :	-2.85
Solubility :	0.293 mg/ml ; 0.00142 mol/l
Class :	Soluble
Log S (Ali) :	-2.93
Solubility :	0.242 mg/ml ; 0.00117 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-3.27
Solubility :	0.112 mg/ml ; 0.000543 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	1.53

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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