1,2-Bis(4-fluorophenyl)-2-hydroxyethanone

Introduction

CAS No. :	53458-16-5	MDL No. :	MFCD00055470
Formula :	C14H10F2O2	Boiling Point :	-
Linear Structure Formula :	FC6H4COCHOHC6H4F	InChI Key :	VGZHWXAFILGMSR-UHFFFAOYSA-N
M.W :	248.23	Pubchem ID :	103786
Synonyms :

Physicochemical Properties

Num. heavy atoms :	18
Num. arom. heavy atoms :	12
Fraction Csp3 :	0.07
Num. rotatable bonds :	3
Num. H-bond acceptors :	4.0
Num. H-bond donors :	1.0
Molar Refractivity :	62.2
TPSA :	37.3 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 :	Yes
Log Kp (skin permeation) :	-6.16 cm/s

Lipophilicity

Log Po/w (iLOGP) :	2.06
Log Po/w (XLOGP3) :	2.33
Log Po/w (WLOGP) :	3.4
Log Po/w (MLOGP) :	3.13
Log Po/w (SILICOS-IT) :	3.78
Consensus Log Po/w :	2.94

Druglikeness

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

Water Solubility

Log S (ESOL) :	-3.14
Solubility :	0.179 mg/ml ; 0.000721 mol/l
Class :	Soluble
Log S (Ali) :	-2.75
Solubility :	0.439 mg/ml ; 0.00177 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-4.9
Solubility :	0.00312 mg/ml ; 0.0000126 mol/l
Class :	Moderately soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	2.18

Signal Word:	Warning	Class:	N/A
Precautionary Statements:	P261-P280-P301+P312-P302+P352-P305+P351+P338	UN#:	N/A
Hazard Statements:	H302-H315-H320-H335	Packing Group:	N/A
GHS Pictogram:

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