CAS RN: 21913-98-4
3”-METHOXYDAIDZEIN
Product Availability
Choose a grade to view its available package options.
1 package records0 with current stock1 grade group
| Batch No. | Package | Availability | Lead Time | Inquiry |
|---|---|---|---|---|
| Batchno.20260624 | 5mg | Out of stock | 30 business days | Inquiry |
- Product code: starshine_CAS21913-98-4
- Purity/Analytical Methods: >99.0%
21913-98-4 / 7-hydroxy-3-(4-hydroxy-3-methoxyphenyl)chromen-4-one
Basic Information
CAS
21913-98-4
Multi CAS
No
Molecular Formula
C16H12O5
Molecular Weight
284.260000
Exact Mass
284.068473
SMILES
COC1=C(C=CC(=C1)C2=COC3=C(C2=O)C=CC(=C3)O)O
InChI
InChI=1S/C16H12O5/c1-20-15-6-9(2-5-13(15)18)12-8-21-14-7-10(17)3-4-11(14)16(12)19/h2-8,17-18H,1H3
InChIKey
MUYAUELJBWQNDH-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
21
Aromatic heavy atom count
16
Fraction Csp3
0.06
Rotatable bonds
2
H-bond acceptors
5
H-bond donors
2
Molar refractivity
77.8
TPSA
79.9
LogP / Solubility
WLOGP
2.88
MLOGP
2.54
XLogP3
2.4
Consensus LogP
2.61
Log S (ESOL)
-3.85
Class (ESOL)
Poorly soluble
Log S (Ali)
-3.97
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-4.14
Class (SILICOS-IT)
Slightly soluble
ADME
GI absorption
High
BBB permeant
No
P-gp substrate
No
CYP1A2 inhibitor
Yes
CYP2C19 inhibitor
Yes
CYP2C9 inhibitor
No
CYP2D6 inhibitor
No
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-2.41
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
Yes
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Leadlikeness
Yes
Synthetic Accessibility
2.5
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