Dimethyl 2-fluoromalonate

Introduction

CAS No. :	344-14-9	MDL No. :	MFCD00054680
Formula :	C5H7FO4	Boiling Point :	No data available
Linear Structure Formula :	-	InChI Key :	ZVXHZSXYHFBIEW-UHFFFAOYSA-N
M.W :	150.11	Pubchem ID :	2737111
Synonyms :

Physicochemical Properties

Num. heavy atoms :	10
Num. arom. heavy atoms :	0
Fraction Csp3 :	0.6
Num. rotatable bonds :	4
Num. H-bond acceptors :	5.0
Num. H-bond donors :	0.0
Molar Refractivity :	28.77
TPSA :	52.6 Ų

Pharmacokinetics

GI absorption :	High
BBB permeant :	No
P-gp substrate :	No
CYP1A2 inhibitor :	No
CYP2C19 inhibitor :	No
CYP2C9 inhibitor :	No
CYP2D6 inhibitor :	No
CYP3A4 inhibitor :	No
Log Kp (skin permeation) :	-6.78 cm/s

Lipophilicity

Log Po/w (iLOGP) :	1.62
Log Po/w (XLOGP3) :	0.61
Log Po/w (WLOGP) :	0.09
Log Po/w (MLOGP) :	0.06
Log Po/w (SILICOS-IT) :	0.25
Consensus Log Po/w :	0.53

Druglikeness

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

Water Solubility

Log S (ESOL) :	-0.89
Solubility :	19.3 mg/ml ; 0.129 mol/l
Class :	Very soluble
Log S (Ali) :	-1.29
Solubility :	7.72 mg/ml ; 0.0514 mol/l
Class :	Very soluble
Log S (SILICOS-IT) :	-0.34
Solubility :	68.3 mg/ml ; 0.455 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	2.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	1.27

Signal Word:	Danger	Class:	8
Precautionary Statements:	P280-P305+P351+P338-P310	UN#:	3265
Hazard Statements:	H314	Packing Group:	Ⅱ
GHS Pictogram:

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