2-(Trifluoromethyl)phenol

Introduction

CAS No. :	444-30-4	MDL No. :	MFCD00002222
Formula :	C7H5F3O	Boiling Point :	No data available
Linear Structure Formula :	-	InChI Key :	ZOQOPXVJANRGJZ-UHFFFAOYSA-N
M.W :	162.11	Pubchem ID :	67958
Synonyms :		Chemical Name :	2-(Trifluoromethyl)phenol

Physicochemical Properties

Num. heavy atoms :	11
Num. arom. heavy atoms :	6
Fraction Csp3 :	0.14
Num. rotatable bonds :	1
Num. H-bond acceptors :	4.0
Num. H-bond donors :	1.0
Molar Refractivity :	33.47
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) :	-5.3 cm/s

Lipophilicity

Log Po/w (iLOGP) :	1.65
Log Po/w (XLOGP3) :	2.8
Log Po/w (WLOGP) :	3.56
Log Po/w (MLOGP) :	2.57
Log Po/w (SILICOS-IT) :	2.35
Consensus Log Po/w :	2.59

Druglikeness

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

Water Solubility

Log S (ESOL) :	-2.95
Solubility :	0.183 mg/ml ; 0.00113 mol/l
Class :	Soluble
Log S (Ali) :	-2.88
Solubility :	0.213 mg/ml ; 0.00131 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-2.7
Solubility :	0.325 mg/ml ; 0.002 mol/l
Class :	Soluble

Medicinal Chemistry

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

Signal Word:	Danger	Class:	4.1
Precautionary Statements:	P210-P240-P241-P261-P264-P270-P271-P280-P301+P312+P330-P302+P352+P312-P304+P340+P312-P305+P351+P338+P310-P332+P313-P370+P378-P403+P233-P405-P501	UN#:	1325
Hazard Statements:	H228-H302+H312+H332-H315-H318-H335	Packing Group:	Ⅱ
GHS Pictogram:

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