CAS RN: 4431-42-9
Isopedicin
Product Availability
Choose a grade to view its available package options.
1 package records0 with current stock1 grade group
| Batch No. | Package | Availability | Inquiry |
|---|---|---|---|
| Batchno.20260123 | 5mg | Out of stock | Inquiry |
- Product code: starshine_CAS4431-42-9
- Purity/Analytical Methods: >99.0%
4431-42-9 / 6-hydroxy-5,7,8-trimethoxy-2-phenyl-2,3-dihydrochromen-4-one
Basic Information
CAS
4431-42-9
Multi CAS
Yes
Molecular Formula
C18H18O6
Molecular Weight
330.300000
Exact Mass
330.110338
InChI
InChI=1S/C18H18O6/c1-21-15-13-11(19)9-12(10-7-5-4-6-8-10)24-16(13)18(23-3)17(22-2)14(15)20/h4-8,12,20H,9H2,1-3H3
InChIKey
CSVYPJWNGKLMJM-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
24
Aromatic heavy atom count
12
Fraction Csp3
0.28
Rotatable bonds
4
H-bond acceptors
6
H-bond donors
1
Molar refractivity
86.52
TPSA
74.22
LogP / Solubility
WLOGP
3.12
MLOGP
2.77
XLogP3
2.5
Consensus LogP
2.8
Log S (ESOL)
-3.96
Class (ESOL)
Poorly soluble
Log S (Ali)
-4.52
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-4.88
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
No
Log Kp (skin permeation)
-2.52
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
Yes
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Leadlikeness
Yes
Synthetic Accessibility
3
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