CAS RN: 493-95-8
savinin
Product Availability
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1 package records0 with current stock1 grade group
| Batch No. | Package | Availability | Inquiry |
|---|---|---|---|
| Batchno.20250105 | 1mg | Out of stock | Inquiry |
- Product code: starshine_CAS493-95-8
- Purity/Analytical Methods: >99.0%
493-95-8 / 4-(1,3-benzodioxol-5-ylmethyl)-3-(1,3-benzodioxol-5-ylmethylidene)oxolan-2-one
Basic Information
CAS
493-95-8
Multi CAS
Yes
Molecular Formula
C20H16O6
Molecular Weight
352.300000
Exact Mass
352.094688
InChI
InChI=1S/C20H16O6/c21-20-15(6-13-2-4-17-19(8-13)26-11-24-17)14(9-22-20)5-12-1-3-16-18(7-12)25-10-23-16/h1-4,6-8,14H,5,9-11H2/b15-6+/t14-/m0/s1
InChIKey
CMJGAYUQSLJSCR-ULIPXBITSA-N
Computed Properties
Structural Parameters
Heavy atom count
26
Aromatic heavy atom count
12
Fraction Csp3
0.25
Rotatable bonds
3
H-bond acceptors
6
Molar refractivity
91.26
TPSA
63.22
LogP / Solubility
WLOGP
2.94
MLOGP
2.61
XLogP3
3.6
Consensus LogP
3.05
Log S (ESOL)
-4.02
Class (ESOL)
Slightly soluble
Log S (Ali)
-4.57
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-4.75
Class (SILICOS-IT)
Slightly soluble
ADME
GI absorption
High
BBB permeant
Yes
P-gp substrate
No
CYP1A2 inhibitor
Yes
CYP2C19 inhibitor
Yes
CYP2C9 inhibitor
Yes
CYP2D6 inhibitor
No
CYP3A4 inhibitor
Yes
Log Kp (skin permeation)
-2.78
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
Yes
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Brenk alerts
1
Leadlikeness
No
Synthetic Accessibility
4
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![CAS 494-56-4 [1,3]DIOXOLO[4,5-G]CHROMEN-6-ONE molecular structure](https://starshinechemical.com/wp-content/uploads/2023/05/494-56-4.gif)
