3-(Trifluoromethoxy)phenol

Introduction

CAS No. :	827-99-6	MDL No. :	MFCD00040987
Formula :	C7H5F3O2	Boiling Point :	No data available
Linear Structure Formula :	-	InChI Key :	UWLJERQTLRORJN-UHFFFAOYSA-N
M.W :	178.11	Pubchem ID :	2733261
Synonyms :

Physicochemical Properties

Num. heavy atoms :	12
Num. arom. heavy atoms :	6
Fraction Csp3 :	0.14
Num. rotatable bonds :	2
Num. H-bond acceptors :	5.0
Num. H-bond donors :	1.0
Molar Refractivity :	35.15
TPSA :	29.46 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) :	-5.58 cm/s

Lipophilicity

Log Po/w (iLOGP) :	1.66
Log Po/w (XLOGP3) :	2.55
Log Po/w (WLOGP) :	3.55
Log Po/w (MLOGP) :	1.64
Log Po/w (SILICOS-IT) :	1.91
Consensus Log Po/w :	2.26

Druglikeness

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

Water Solubility

Log S (ESOL) :	-2.79
Solubility :	0.29 mg/ml ; 0.00163 mol/l
Class :	Soluble
Log S (Ali) :	-2.82
Solubility :	0.272 mg/ml ; 0.00153 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-2.45
Solubility :	0.636 mg/ml ; 0.00357 mol/l
Class :	Soluble

Medicinal Chemistry

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

Signal Word:	Danger	Class:	6.1
Precautionary Statements:	P210-P261-P264-P270-P271-P280-P302+P352-P304+P340-P305+P351+P338-P310-P330-P370+P378-P362+P364-P403+P233-P405-P501	UN#:	2810
Hazard Statements:	H227-H301-H313-H315-H318-H335	Packing Group:	Ⅲ
GHS Pictogram:

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