3,5-Difluoro-4-(trifluoromethoxy)phenol

Introduction

CAS No. :	195206-85-0	MDL No. :	MFCD23111299
Formula :	C7H3F5O2	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	AMZMLROLIVUFOM-UHFFFAOYSA-N
M.W :	214.09	Pubchem ID :	17878158
Synonyms :

Physicochemical Properties

Num. heavy atoms :	14
Num. arom. heavy atoms :	6
Fraction Csp3 :	0.14
Num. rotatable bonds :	2
Num. H-bond acceptors :	7.0
Num. H-bond donors :	1.0
Molar Refractivity :	35.06
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) :	-5.51 cm/s

Lipophilicity

Log Po/w (iLOGP) :	1.75
Log Po/w (XLOGP3) :	2.95
Log Po/w (WLOGP) :	4.67
Log Po/w (MLOGP) :	2.49
Log Po/w (SILICOS-IT) :	2.82
Consensus Log Po/w :	2.93

Druglikeness

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

Water Solubility

Log S (ESOL) :	-3.21
Solubility :	0.132 mg/ml ; 0.000615 mol/l
Class :	Soluble
Log S (Ali) :	-3.23
Solubility :	0.126 mg/ml ; 0.000587 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-3.02
Solubility :	0.207 mg/ml ; 0.000966 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	1.79

Signal Word:	Warning	Class:	N/A
Precautionary Statements:	P261-P305+P351+P338	UN#:	N/A
Hazard Statements:	H302-H315-H319	Packing Group:	N/A
GHS Pictogram:

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