2,5-Bis(trifluoromethyl)phenol

Introduction

CAS No. :	779-88-4	MDL No. :	MFCD04973414
Formula :	C8H4F6O	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	OJOPQGWFLQVKDU-UHFFFAOYSA-N
M.W :	230.11	Pubchem ID :	3668378
Synonyms :

Physicochemical Properties

Num. heavy atoms :	15
Num. arom. heavy atoms :	6
Fraction Csp3 :	0.25
Num. rotatable bonds :	2
Num. H-bond acceptors :	7.0
Num. H-bond donors :	1.0
Molar Refractivity :	38.47
TPSA :	20.23 Ų

Pharmacokinetics

GI absorption :	High
BBB permeant :	No
P-gp substrate :	No
CYP1A2 inhibitor :	Yes
CYP2C19 inhibitor :	No
CYP2C9 inhibitor :	No
CYP2D6 inhibitor :	No
CYP3A4 inhibitor :	No
Log Kp (skin permeation) :	-5.33 cm/s

Lipophilicity

Log Po/w (iLOGP) :	1.67
Log Po/w (XLOGP3) :	3.34
Log Po/w (WLOGP) :	5.73
Log Po/w (MLOGP) :	3.59
Log Po/w (SILICOS-IT) :	3.44
Consensus Log Po/w :	3.55

Druglikeness

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

Water Solubility

Log S (ESOL) :	-3.53
Solubility :	0.0672 mg/ml ; 0.000292 mol/l
Class :	Soluble
Log S (Ali) :	-3.44
Solubility :	0.0832 mg/ml ; 0.000361 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-3.6
Solubility :	0.0574 mg/ml ; 0.000249 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	1.32

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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