CAS RN: 130464-55-0
Peucedanocoumarin I
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.20250523 | 5mg | Out of stock | 15 business days | Inquiry |
- Product code: starshine_CAS130464-55-0
- Purity/Analytical Methods: >99.0%
130464-55-0 / [(9S,10R)-10-acetyloxy-8,8-dimethyl-2-oxo-9,10-dihydropyrano[2,3-f]chromen-9-yl] 2-methylbutanoate
Basic Information
CAS
130464-55-0
Multi CAS
No
Molecular Formula
C21H24O7
Molecular Weight
388.400000
Exact Mass
388.152203
SMILES
CCC(C)C(=O)O[C@H]1[C@@H](C2=C(C=CC3=C2OC(=O)C=C3)OC1(C)C)OC(=O)C
InChI
InChI=1S/C21H24O7/c1-6-11(2)20(24)27-19-18(25-12(3)22)16-14(28-21(19,4)5)9-7-13-8-10-15(23)26-17(13)16/h7-11,18-19H,6H2,1-5H3/t11?,18-,19+/m1/s1
InChIKey
GVBNSPFBYXGREE-VEQZCADJSA-N
Computed Properties
Structural Parameters
Heavy atom count
28
Aromatic heavy atom count
10
Fraction Csp3
0.48
Rotatable bonds
4
H-bond acceptors
7
Molar refractivity
101.03
TPSA
92.04
LogP / Solubility
WLOGP
3.53
MLOGP
3.13
XLogP3
3.4
Consensus LogP
3.35
Log S (ESOL)
-4.47
Class (ESOL)
Slightly soluble
Log S (Ali)
-5.29
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-5.59
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
Yes
Log Kp (skin permeation)
-2.59
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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