Dimethyl difluoromalonate

Introduction

CAS No. :	379-95-3	MDL No. :	MFCD00516931
Formula :	C5H6F2O4	Boiling Point :	No data available
Linear Structure Formula :	-	InChI Key :	NHTZDSRSPCFQCJ-UHFFFAOYSA-N
M.W :	168.10	Pubchem ID :	73945
Synonyms :

Physicochemical Properties

Num. heavy atoms :	11
Num. arom. heavy atoms :	0
Fraction Csp3 :	0.6
Num. rotatable bonds :	4
Num. H-bond acceptors :	6.0
Num. H-bond donors :	0.0
Molar Refractivity :	28.86
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) :	-7.15 cm/s

Lipophilicity

Log Po/w (iLOGP) :	1.7
Log Po/w (XLOGP3) :	0.25
Log Po/w (WLOGP) :	0.81
Log Po/w (MLOGP) :	0.25
Log Po/w (SILICOS-IT) :	0.51
Consensus Log Po/w :	0.7

Druglikeness

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

Water Solubility

Log S (ESOL) :	-0.78
Solubility :	28.2 mg/ml ; 0.168 mol/l
Class :	Very soluble
Log S (Ali) :	-0.92
Solubility :	20.4 mg/ml ; 0.122 mol/l
Class :	Very soluble
Log S (SILICOS-IT) :	-0.63
Solubility :	39.1 mg/ml ; 0.233 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	2.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	1.26

Signal Word:	Danger	Class:	3
Precautionary Statements:	P210-P240-P241-P242-P243-P261-P264-P271-P280-P302+P352-P303+P361+P353-P304+P340-P305+P351+P338-P312-P332+P313-P337+P313-P362-P370+P378-P403+P233-P403+P235-P405-P501	UN#:	3272
Hazard Statements:	H225-H315-H319-H335	Packing Group:	Ⅲ
GHS Pictogram:

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