2-Chloro-1-(2,4-difluorophenyl)ethanone

Introduction

CAS No. :	51336-94-8	MDL No. :	MFCD00013252
Formula :	C8H5ClF2O	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	UENGBOCGGKLVJJ-UHFFFAOYSA-N
M.W :	190.57	Pubchem ID :	588083
Synonyms :		Chemical Name :	2-Chloro-1-(2,4-difluorophenyl)ethanone

Physicochemical Properties

Num. heavy atoms :	12
Num. arom. heavy atoms :	6
Fraction Csp3 :	0.12
Num. rotatable bonds :	2
Num. H-bond acceptors :	3.0
Num. H-bond donors :	0.0
Molar Refractivity :	41.35
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) :	-5.74 cm/s

Lipophilicity

Log Po/w (iLOGP) :	1.45
Log Po/w (XLOGP3) :	2.43
Log Po/w (WLOGP) :	3.23
Log Po/w (MLOGP) :	2.94
Log Po/w (SILICOS-IT) :	3.51
Consensus Log Po/w :	2.71

Druglikeness

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

Water Solubility

Log S (ESOL) :	-2.79
Solubility :	0.309 mg/ml ; 0.00162 mol/l
Class :	Soluble
Log S (Ali) :	-2.43
Solubility :	0.706 mg/ml ; 0.0037 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-3.93
Solubility :	0.0225 mg/ml ; 0.000118 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	1.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	1.41

Signal Word:	Danger	Class:	8
Precautionary Statements:	P280-P305+P351+P338-P310	UN#:	3261
Hazard Statements:	H314	Packing Group:	Ⅱ
GHS Pictogram:

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