4-Fluoro-1,3-dioxolan-2-one

Introduction

CAS No. :	114435-02-8	MDL No. :	MFCD06247543
Formula :	C3H3FO3	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	SBLRHMKNNHXPHG-UHFFFAOYSA-N
M.W :	106.05	Pubchem ID :	2769656
Synonyms :		Chemical Name :	4-Fluoro-1,3-dioxolan-2-one

Physicochemical Properties

Num. heavy atoms :	7
Num. arom. heavy atoms :	0
Fraction Csp3 :	0.67
Num. rotatable bonds :	0
Num. H-bond acceptors :	4.0
Num. H-bond donors :	0.0
Molar Refractivity :	17.23
TPSA :	35.53 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) :	-7.18 cm/s

Lipophilicity

Log Po/w (iLOGP) :	0.89
Log Po/w (XLOGP3) :	-0.33
Log Po/w (WLOGP) :	0.87
Log Po/w (MLOGP) :	-0.6
Log Po/w (SILICOS-IT) :	1.02
Consensus Log Po/w :	0.37

Druglikeness

Lipinski :	0.0
Ghose :	None
Veber :	0.0
Egan :	0.0
Muegge :	2.0
Bioavailability Score :	0.55

Water Solubility

Log S (ESOL) :	-0.29
Solubility :	54.4 mg/ml ; 0.513 mol/l
Class :	Very soluble
Log S (Ali) :	0.05
Solubility :	118.0 mg/ml ; 1.11 mol/l
Class :	Highly soluble
Log S (SILICOS-IT) :	-0.06
Solubility :	92.6 mg/ml ; 0.873 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	2.28

Signal Word:	Warning	Class:	N/A
Precautionary Statements:	P280-P305+P351+P338	UN#:	N/A
Hazard Statements:	H302-H315-H317-H319	Packing Group:	N/A
GHS Pictogram:

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