Diethyl difluoromalonate

Introduction

CAS No. :	680-65-9	MDL No. :	MFCD00221617
Formula :	C7H10F2O4	Boiling Point :	No data available
Linear Structure Formula :	-	InChI Key :	WCRVWLHTROHXBB-UHFFFAOYSA-N
M.W :	196.15	Pubchem ID :	260648
Synonyms :

Physicochemical Properties

Num. heavy atoms :	13
Num. arom. heavy atoms :	0
Fraction Csp3 :	0.71
Num. rotatable bonds :	6
Num. H-bond acceptors :	6.0
Num. H-bond donors :	0.0
Molar Refractivity :	38.47
TPSA :	52.6 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) :	-6.65 cm/s

Lipophilicity

Log Po/w (iLOGP) :	2.31
Log Po/w (XLOGP3) :	1.19
Log Po/w (WLOGP) :	1.59
Log Po/w (MLOGP) :	0.93
Log Po/w (SILICOS-IT) :	1.22
Consensus Log Po/w :	1.45

Druglikeness

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

Water Solubility

Log S (ESOL) :	-1.41
Solubility :	7.63 mg/ml ; 0.0389 mol/l
Class :	Very soluble
Log S (Ali) :	-1.89
Solubility :	2.52 mg/ml ; 0.0129 mol/l
Class :	Very soluble
Log S (SILICOS-IT) :	-1.45
Solubility :	6.9 mg/ml ; 0.0352 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	2.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	1.55

Signal Word:	Danger	Class:	6.1
Precautionary Statements:	P210-P261-P301+P310-P305+P351+P338	UN#:	2810
Hazard Statements:	H225-H301-H315-H319-H335	Packing Group:	Ⅲ
GHS Pictogram:

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