CAS RN: 1309079-08-0
7-O-Acetylneocaesalpin N
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.20250913 | 5mg | Out of stock | 30 business days | Inquiry |
- Product code: starshine_CAS1309079-08-0
- Purity/Analytical Methods: >99.0%
1309079-08-0 / methyl 1,6-diacetyloxy-4a,10a-dihydroxy-4,4,11b-trimethyl-9-oxo-2,3,5,6,6a,7,11,11a-octahydro-1H-naphtho[2,1-f][1]benzofuran-7-carboxylate
Basic Information
CAS
1309079-08-0
Multi CAS
No
Molecular Formula
C25H34O10
Molecular Weight
494.500000
Exact Mass
494.215197
SMILES
CC(=O)OC1CCC(C2(C1(C3CC4(C(=CC(=O)O4)C(C3C(C2)OC(=O)C)C(=O)OC)O)C)O)(C)C
InChI
InChI=1S/C25H34O10/c1-12(26)33-16-11-25(31)22(3,4)8-7-17(34-13(2)27)23(25,5)15-10-24(30)14(9-18(28)35-24)20(19(15)16)21(29)32-6/h9,15-17,19-20,30-31H,7-8,10-11H2,1-6H3
InChIKey
RQEZCEFFMHSION-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
35
Fraction Csp3
0.76
Rotatable bonds
3
H-bond acceptors
10
H-bond donors
2
Molar refractivity
118.02
TPSA
145.66
LogP / Solubility
WLOGP
1.41
MLOGP
1.27
XLogP3
1.1
Consensus LogP
1.26
Log S (ESOL)
-3.6
Class (ESOL)
Poorly soluble
Log S (Ali)
-4.63
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-4.4
Class (SILICOS-IT)
Slightly soluble
ADME
GI absorption
Low
BBB permeant
No
P-gp substrate
No
CYP1A2 inhibitor
No
CYP2C19 inhibitor
No
CYP2C9 inhibitor
No
CYP2D6 inhibitor
No
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-4.74
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
No
Veber
No
Egan
No
Muegge
Yes
Bioavailability score
0.55
Brenk alerts
1
Leadlikeness
No
Synthetic Accessibility
7
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