2,3',5'-Trifluoro-4'-(trifluoromethyl)-[1,1'-biphenyl]-4-ol

Introduction

CAS No. :	1353578-66-1	MDL No. :	MFCD24539373
Formula :	C13H6F6O	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	OQQDHIWDUFCSTF-UHFFFAOYSA-N
M.W :	292.18	Pubchem ID :	89431137
Synonyms :

Physicochemical Properties

Num. heavy atoms :	20
Num. arom. heavy atoms :	12
Fraction Csp3 :	0.08
Num. rotatable bonds :	2
Num. H-bond acceptors :	7.0
Num. H-bond donors :	1.0
Molar Refractivity :	58.78
TPSA :	20.23 Ų

Pharmacokinetics

GI absorption :	Low
BBB permeant :	No
P-gp substrate :	No
CYP1A2 inhibitor :	No
CYP2C19 inhibitor :	Yes
CYP2C9 inhibitor :	No
CYP2D6 inhibitor :	Yes
CYP3A4 inhibitor :	No
Log Kp (skin permeation) :	-4.97 cm/s

Lipophilicity

Log Po/w (iLOGP) :	2.36
Log Po/w (XLOGP3) :	4.38
Log Po/w (WLOGP) :	6.91
Log Po/w (MLOGP) :	5.19
Log Po/w (SILICOS-IT) :	5.27
Consensus Log Po/w :	4.82

Druglikeness

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

Water Solubility

Log S (ESOL) :	-4.72
Solubility :	0.00553 mg/ml ; 0.0000189 mol/l
Class :	Moderately soluble
Log S (Ali) :	-4.52
Solubility :	0.0088 mg/ml ; 0.0000301 mol/l
Class :	Moderately soluble
Log S (SILICOS-IT) :	-6.06
Solubility :	0.000257 mg/ml ; 0.000000879 mol/l
Class :	Poorly soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	2.01

Signal Word:	Warning	Class:	N/A
Precautionary Statements:	P261-P305+P351+P338	UN#:	N/A
Hazard Statements:	H315-H319-H335	Packing Group:	N/A
GHS Pictogram:

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