2,2,2-Trifluoro-1-phenylethan-1-ol

Introduction

CAS No. :	340-05-6	MDL No. :	MFCD00004498
Formula :	C8H7F3O	Boiling Point :	-
Linear Structure Formula :	CF3CH(C6H5)OH	InChI Key :	VNOMEAQPOMDWSR-UHFFFAOYSA-N
M.W :	176.14	Pubchem ID :	95556
Synonyms :

Physicochemical Properties

Num. heavy atoms :	12
Num. arom. heavy atoms :	6
Fraction Csp3 :	0.25
Num. rotatable bonds :	2
Num. H-bond acceptors :	4.0
Num. H-bond donors :	1.0
Molar Refractivity :	37.57
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) :	-5.83 cm/s

Lipophilicity

Log Po/w (iLOGP) :	1.74
Log Po/w (XLOGP3) :	2.17
Log Po/w (WLOGP) :	3.22
Log Po/w (MLOGP) :	2.34
Log Po/w (SILICOS-IT) :	2.38
Consensus Log Po/w :	2.37

Druglikeness

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

Water Solubility

Log S (ESOL) :	-2.54
Solubility :	0.511 mg/ml ; 0.0029 mol/l
Class :	Soluble
Log S (Ali) :	-2.23
Solubility :	1.04 mg/ml ; 0.00592 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-2.75
Solubility :	0.31 mg/ml ; 0.00176 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	1.21

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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