Ethyl 4,4-difluoro-3-oxobutanoate

Introduction

CAS No. :	352-24-9	MDL No. :	MFCD00039277
Formula :	C6H8F2O3	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	CBDPWKVOPADMJC-UHFFFAOYSA-N
M.W :	166.12	Pubchem ID :	67697
Synonyms :		Chemical Name :	Ethyl 4,4-difluoro-3-oxobutanoate

Physicochemical Properties

Num. heavy atoms :	11
Num. arom. heavy atoms :	0
Fraction Csp3 :	0.67
Num. rotatable bonds :	5
Num. H-bond acceptors :	5.0
Num. H-bond donors :	0.0
Molar Refractivity :	32.54
TPSA :	43.37 Ų

Pharmacokinetics

GI absorption :	High
BBB permeant :	Yes
P-gp substrate :	No
CYP1A2 inhibitor :	No
CYP2C19 inhibitor :	No
CYP2C9 inhibitor :	No
CYP2D6 inhibitor :	No
CYP3A4 inhibitor :	No
Log Kp (skin permeation) :	-6.53 cm/s

Lipophilicity

Log Po/w (iLOGP) :	1.31
Log Po/w (XLOGP3) :	1.1
Log Po/w (WLOGP) :	1.61
Log Po/w (MLOGP) :	0.64
Log Po/w (SILICOS-IT) :	1.36
Consensus Log Po/w :	1.2

Druglikeness

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

Water Solubility

Log S (ESOL) :	-1.23
Solubility :	9.72 mg/ml ; 0.0585 mol/l
Class :	Very soluble
Log S (Ali) :	-1.6
Solubility :	4.14 mg/ml ; 0.0249 mol/l
Class :	Very soluble
Log S (SILICOS-IT) :	-1.31
Solubility :	8.06 mg/ml ; 0.0485 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	1.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	1.77

Signal Word:	Warning	Class:	N/A
Precautionary Statements:	P501-P210-P264-P280-P302+P352-P370+P378-P337+P313-P305+P351+P338-P362+P364-P332+P313-P403+P235	UN#:	N/A
Hazard Statements:	H315-H319-H227	Packing Group:	N/A
GHS Pictogram:

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