CAS RN: 163513-81-3
Triptoquinide
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.20250603 | 5mg | Out of stock | 30 business days | Inquiry |
- Product code: starshine_CAS163513-81-3
- Purity/Analytical Methods: >99.0%
163513-81-3 / 9b-methyl-7-propan-2-yl-3,3b,4,5,10,11-hexahydronaphtho[2,1-e][2]benzofuran-1,6,9-trione
Basic Information
CAS
163513-81-3
Multi CAS
No
Molecular Formula
C20H22O4
Molecular Weight
326.400000
Exact Mass
326.151809
SMILES
CC(C)C1=CC(=O)C2=C(C1=O)CCC3C2(CCC4=C3COC4=O)C
InChI
InChI=1S/C20H22O4/c1-10(2)13-8-16(21)17-12(18(13)22)4-5-15-14-9-24-19(23)11(14)6-7-20(15,17)3/h8,10,15H,4-7,9H2,1-3H3/t15-,20-/m0/s1
InChIKey
SZTABFBXCBBJRR-YWZLYKJASA-N
Computed Properties
Structural Parameters
Heavy atom count
24
Fraction Csp3
0.55
Rotatable bonds
1
H-bond acceptors
4
Molar refractivity
88.01
TPSA
60.44
LogP / Solubility
WLOGP
3.08
MLOGP
2.73
XLogP3
2.5
Consensus LogP
2.77
Log S (ESOL)
-3.74
Class (ESOL)
Poorly soluble
Log S (Ali)
-4.46
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-4.46
Class (SILICOS-IT)
Slightly soluble
ADME
GI absorption
High
BBB permeant
Yes
P-gp substrate
No
CYP1A2 inhibitor
No
CYP2C19 inhibitor
No
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
PAINS alerts
1
Brenk alerts
1
Leadlikeness
Yes
Synthetic Accessibility
4
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