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

Introduction

CAS No. :	4427-96-7	MDL No. :	MFCD00143315
Formula :	C5H6O3	Boiling Point :	-
Linear Structure Formula :	H2CCHCH(CH2OC(O)O)	InChI Key :	BJWMSGRKJIOCNR-UHFFFAOYSA-N
M.W :	114.10	Pubchem ID :	2735038
Synonyms :

Physicochemical Properties

Num. heavy atoms :	8
Num. arom. heavy atoms :	0
Fraction Csp3 :	0.4
Num. rotatable bonds :	1
Num. H-bond acceptors :	3.0
Num. H-bond donors :	0.0
Molar Refractivity :	26.32
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) :	-6.31 cm/s

Lipophilicity

Log Po/w (iLOGP) :	1.41
Log Po/w (XLOGP3) :	0.97
Log Po/w (WLOGP) :	0.71
Log Po/w (MLOGP) :	-0.08
Log Po/w (SILICOS-IT) :	1.04
Consensus Log Po/w :	0.81

Druglikeness

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

Water Solubility

Log S (ESOL) :	-1.09
Solubility :	9.22 mg/ml ; 0.0808 mol/l
Class :	Very soluble
Log S (Ali) :	-1.3
Solubility :	5.67 mg/ml ; 0.0497 mol/l
Class :	Very soluble
Log S (SILICOS-IT) :	-0.24
Solubility :	66.0 mg/ml ; 0.578 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	1.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	2.85

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

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