CAS RN: 130464-57-2
Peucedanocoumarin III
Product Availability
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1 package records0 with current stock1 grade group
| Batch No. | Package | Availability | Inquiry |
|---|---|---|---|
| Batchno.20260130 | 1mg | Out of stock | Inquiry |
- Product code: starshine_CAS130464-57-2
- Purity/Analytical Methods: >99.0%
130464-57-2 / [(9S,10R)-9-acetyloxy-8,8-dimethyl-2-oxo-9,10-dihydropyrano[2,3-f]chromen-10-yl] (E)-2-methylbut-2-enoate
Basic Information
CAS
130464-57-2
Multi CAS
No
Molecular Formula
C21H22O7
Molecular Weight
386.400000
Exact Mass
386.136553
SMILES
C/C=C(\C)/C(=O)O[C@H]1[C@@H](C(OC2=C1C3=C(C=C2)C=CC(=O)O3)(C)C)OC(=O)C
InChI
InChI=1S/C21H22O7/c1-6-11(2)20(24)27-18-16-14(28-21(4,5)19(18)25-12(3)22)9-7-13-8-10-15(23)26-17(13)16/h6-10,18-19H,1-5H3/b11-6+/t18-,19+/m1/s1
InChIKey
LYUZYPKZQDYMEE-KNXUDURGSA-N
Computed Properties
Structural Parameters
Heavy atom count
28
Aromatic heavy atom count
10
Fraction Csp3
0.38
Rotatable bonds
3
H-bond acceptors
7
Molar refractivity
101.01
TPSA
92.04
LogP / Solubility
WLOGP
3.45
MLOGP
3.06
XLogP3
3.1
Consensus LogP
3.2
Log S (ESOL)
-4.47
Class (ESOL)
Slightly soluble
Log S (Ali)
-5.22
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-5.39
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)
-2.63
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
3.5
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