4-Chloro-1-(2,4-difluorophenyl)butan-1-one

Introduction

CAS No. :	50528-16-0	MDL No. :	MFCD21677506
Formula :	C10H9ClF2O	Boiling Point :	No data available
Linear Structure Formula :	-	InChI Key :	LBXIEKILXABVHC-UHFFFAOYSA-N
M.W :	218.62	Pubchem ID :	10331010
Synonyms :

Physicochemical Properties

Num. heavy atoms :	14
Num. arom. heavy atoms :	6
Fraction Csp3 :	0.3
Num. rotatable bonds :	4
Num. H-bond acceptors :	3.0
Num. H-bond donors :	0.0
Molar Refractivity :	50.96
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 :	Yes
CYP3A4 inhibitor :	No
Log Kp (skin permeation) :	-5.72 cm/s

Lipophilicity

Log Po/w (iLOGP) :	2.06
Log Po/w (XLOGP3) :	2.69
Log Po/w (WLOGP) :	4.01
Log Po/w (MLOGP) :	3.51
Log Po/w (SILICOS-IT) :	4.21
Consensus Log Po/w :	3.3

Druglikeness

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

Water Solubility

Log S (ESOL) :	-2.94
Solubility :	0.249 mg/ml ; 0.00114 mol/l
Class :	Soluble
Log S (Ali) :	-2.7
Solubility :	0.435 mg/ml ; 0.00199 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-4.74
Solubility :	0.00396 mg/ml ; 0.0000181 mol/l
Class :	Moderately soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	1.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	1.74

Signal Word:	Warning	Class:
Precautionary Statements:	P264-P270-P301+P312-P330	UN#:
Hazard Statements:	H302-H315-H320-H335	Packing Group:
GHS Pictogram:

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