CAS RN: 1180-35-4
Acetylepipodophyllotoxin
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.20260502 | 5mg | Out of stock | 30 business days | Inquiry |
- Product code: starshine_CAS1180-35-4
- Purity/Analytical Methods: >99.0%
1180-35-4 / [(5S,5aR,8aR,9R)-8-oxo-9-(3,4,5-trimethoxyphenyl)-5a,6,8a,9-tetrahydro-5H-[2]benzofuro[5,6-f][1,3]benzodioxol-5-yl] acetate
Acetylepipodophyllotoxin | 4-O-Epipodophyllotoxinyl acetate | BAA18035
Basic Information
CAS
1180-35-4
Multi CAS
Yes
Molecular Formula
C24H24O9
Molecular Weight
456.400000
Exact Mass
456.142032
SMILES
CC(=O)O[C@H]1[C@H]2COC(=O)[C@@H]2[C@@H](C3=CC4=C(C=C13)OCO4)C5=CC(=C(C(=C5)OC)OC)OC
InChI
InChI=1S/C24H24O9/c1-11(25)33-22-14-8-17-16(31-10-32-17)7-13(14)20(21-15(22)9-30-24(21)26)12-5-18(27-2)23(29-4)19(6-12)28-3/h5-8,15,20-22H,9-10H2,1-4H3/t15-,20+,21-,22+/m0/s1
InChIKey
SASVNKPCTLROPQ-QWIYEXKTSA-N
Synonyms
Acetylepipodophyllotoxin
4-O-Epipodophyllotoxinyl acetate
BAA18035
CID 14160030
NS00067865
Computed Properties
Structural Parameters
Heavy atom count
33
Aromatic heavy atom count
12
Fraction Csp3
0.42
Rotatable bonds
5
H-bond acceptors
9
Molar refractivity
112.95
TPSA
98.75
LogP / Solubility
WLOGP
2.98
MLOGP
2.65
XLogP3
2.6
Consensus LogP
2.74
Log S (ESOL)
-4.49
Class (ESOL)
Slightly soluble
Log S (Ali)
-5.45
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-5.7
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)
-3.39
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
Yes
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Leadlikeness
No
Synthetic Accessibility
5.5
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