CAS RN: 5926-95-4

2H-Pyran-2,6(3H)-dione

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  • Product code: starshine_CAS5926-95-4
  • Purity/Analytical Methods: >99.0%
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5926-95-4 / 3H-pyran-2,6-dione

Standard CAS: 5926-95-4 Multi CAS: Yes

Basic Information

CAS
5926-95-4
Multi CAS
Yes
Molecular Formula
C5H4O3
Molecular Weight
112.080000
Exact Mass
112.016044
InChI
InChI=1S/C5H4O3/c6-4-2-1-3-5(7)8-4/h1-2H,3H2
InChIKey
SYIUWAVTBADRJG-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
8
Fraction Csp3
0.2
H-bond acceptors
3
Molar refractivity
24.86
TPSA
43.37

LogP / Solubility

WLOGP
0.02
XLogP3
0.1
Consensus LogP
0.04
Log S (ESOL)
-0.55
Class (ESOL)
Very soluble
Log S (Ali)
-0.49
Class (Ali)
Very soluble
Log S (SILICOS-IT)
-0.4
Class (SILICOS-IT)
Very soluble

ADME

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)
-3.39

Drug-likeness / Medicinal Chemistry

Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
No
Bioavailability score
0.55
Brenk alerts
1
Leadlikeness
No
Synthetic Accessibility
1.5

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