1-(3,4-Difluorophenyl)ethanone

Introduction

CAS No. :	369-33-5	MDL No. :	MFCD00009891
Formula :	C8H6F2O	Boiling Point :	No data available
Linear Structure Formula :	-	InChI Key :	VWJSSJFLXRMYNV-UHFFFAOYSA-N
M.W :	156.13	Pubchem ID :	123052
Synonyms :

Physicochemical Properties

Num. heavy atoms :	11
Num. arom. heavy atoms :	6
Fraction Csp3 :	0.12
Num. rotatable bonds :	1
Num. H-bond acceptors :	3.0
Num. H-bond donors :	0.0
Molar Refractivity :	36.55
TPSA :	17.07 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) :	-5.76 cm/s

Lipophilicity

Log Po/w (iLOGP) :	1.78
Log Po/w (XLOGP3) :	2.1
Log Po/w (WLOGP) :	3.01
Log Po/w (MLOGP) :	2.63
Log Po/w (SILICOS-IT) :	2.99
Consensus Log Po/w :	2.5

Druglikeness

Lipinski :	0.0
Ghose :	None
Veber :	0.0
Egan :	0.0
Muegge :	2.0
Bioavailability Score :	0.55

Water Solubility

Log S (ESOL) :	-2.47
Solubility :	0.531 mg/ml ; 0.0034 mol/l
Class :	Soluble
Log S (Ali) :	-2.09
Solubility :	1.27 mg/ml ; 0.00815 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-3.28
Solubility :	0.0825 mg/ml ; 0.000528 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	1.25

Signal Word:	Warning	Class:
Precautionary Statements:	P501-P210-P264-P280-P370+P378-P337+P313-P305+P351+P338-P302+P352-P332+P313-P362-P403+P235	UN#:
Hazard Statements:	H315-H319-H227	Packing Group:
GHS Pictogram:

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