Vinylene carbonate

Introduction

CAS No. :	872-36-6	MDL No. :	MFCD00005380
Formula :	C3H2O3	Boiling Point :	No data available
Linear Structure Formula :	-	InChI Key :	VAYTZRYEBVHVLE-UHFFFAOYSA-N
M.W :	86.05	Pubchem ID :	13385
Synonyms :

Physicochemical Properties

Num. heavy atoms :	6
Num. arom. heavy atoms :	5
Fraction Csp3 :	0.0
Num. rotatable bonds :	0
Num. H-bond acceptors :	3.0
Num. H-bond donors :	0.0
Molar Refractivity :	17.24
TPSA :	43.35 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) :	-6.61 cm/s

Lipophilicity

Log Po/w (iLOGP) :	1.13
Log Po/w (XLOGP3) :	0.3
Log Po/w (WLOGP) :	0.23
Log Po/w (MLOGP) :	-1.08
Log Po/w (SILICOS-IT) :	1.16
Consensus Log Po/w :	0.35

Druglikeness

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

Water Solubility

Log S (ESOL) :	-1.18
Solubility :	5.7 mg/ml ; 0.0662 mol/l
Class :	Very soluble
Log S (Ali) :	-0.77
Solubility :	14.5 mg/ml ; 0.169 mol/l
Class :	Very soluble
Log S (SILICOS-IT) :	-1.04
Solubility :	7.79 mg/ml ; 0.0906 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	2.67

Signal Word:	Danger	Class:	6.1
Precautionary Statements:	P273-P280-P305+P351+P338-P312	UN#:	2810
Hazard Statements:	H302-H311-H315-H317-H318-H373-H411	Packing Group:	Ⅲ
GHS Pictogram:

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