(2-(Trifluoromethoxy)phenyl)methanol

Introduction

CAS No. :	175278-07-6	MDL No. :	MFCD00153285
Formula :	C8H7F3O2	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	ICOVMLDFMWLRJO-UHFFFAOYSA-N
M.W :	192.14	Pubchem ID :	2777245
Synonyms :

Physicochemical Properties

Num. heavy atoms :	13
Num. arom. heavy atoms :	6
Fraction Csp3 :	0.25
Num. rotatable bonds :	3
Num. H-bond acceptors :	5.0
Num. H-bond donors :	1.0
Molar Refractivity :	39.25
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) :	-5.81 cm/s

Lipophilicity

Log Po/w (iLOGP) :	2.27
Log Po/w (XLOGP3) :	2.34
Log Po/w (WLOGP) :	3.19
Log Po/w (MLOGP) :	1.68
Log Po/w (SILICOS-IT) :	2.23
Consensus Log Po/w :	2.34

Druglikeness

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

Water Solubility

Log S (ESOL) :	-2.65
Solubility :	0.431 mg/ml ; 0.00224 mol/l
Class :	Soluble
Log S (Ali) :	-2.6
Solubility :	0.485 mg/ml ; 0.00252 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-2.86
Solubility :	0.267 mg/ml ; 0.00139 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	1.38

Signal Word:	Warning	Class:	N/A
Precautionary Statements:	P264-P280-P302+P352+P332+P313+P362+P364-P305+P351+P338+P337+P313	UN#:	N/A
Hazard Statements:	H315-H319	Packing Group:	N/A
GHS Pictogram:

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