3-Fluoro-4-(trifluoromethoxy)phenol

Introduction

CAS No. :	177596-38-2	MDL No. :	MFCD06660342
Formula :	C7H4F4O2	Boiling Point :	No data available
Linear Structure Formula :	-	InChI Key :	UTFSPWRTXCDUIJ-UHFFFAOYSA-N
M.W :	196.10	Pubchem ID :	2783357
Synonyms :

Physicochemical Properties

Num. heavy atoms :	13
Num. arom. heavy atoms :	6
Fraction Csp3 :	0.14
Num. rotatable bonds :	2
Num. H-bond acceptors :	6.0
Num. H-bond donors :	1.0
Molar Refractivity :	35.11
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) :	-5.47 cm/s

Lipophilicity

Log Po/w (iLOGP) :	1.73
Log Po/w (XLOGP3) :	2.85
Log Po/w (WLOGP) :	4.11
Log Po/w (MLOGP) :	2.06
Log Po/w (SILICOS-IT) :	2.36
Consensus Log Po/w :	2.62

Druglikeness

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

Water Solubility

Log S (ESOL) :	-3.06
Solubility :	0.17 mg/ml ; 0.000869 mol/l
Class :	Soluble
Log S (Ali) :	-3.13
Solubility :	0.146 mg/ml ; 0.000746 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-2.73
Solubility :	0.363 mg/ml ; 0.00185 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	1.73

Signal Word:	Warning	Class:
Precautionary Statements:	P280-P305+P351+P338	UN#:
Hazard Statements:	H302	Packing Group:
GHS Pictogram:

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