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CAS 121449-67-0 Ajugapantin A molecular structure lightbox
CAS RN: 121449-67-0

Ajugapantin A

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Batch No.PackageAvailabilityLead TimeInquiry
Batchno.20260507 5mg Out of stock 8-10 business days Inquiry
  • Product code: starshine_CAS121449-67-0
  • Purity/Analytical Methods: >99.0%
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121449-67-0 / [(1R,4R,4aR,5S,7R,8S,8aR)-1,5-diacetyloxy-8-[(2S)-2-acetyloxy-2-(5-oxo-2H-furan-3-yl)ethyl]-7,8-dimethylspiro[2,3,5,6,7,8a-hexahydro-1H-naphthalene-4,2'-oxirane]-4a-yl]methyl acetate

Standard CAS: 121449-67-0 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
121449-67-0
Multi CAS
No
Molecular Formula
C28H38O11
Molecular Weight
550.600000
Exact Mass
550.241412
SMILES
C[C@@H]1C[C@@H]([C@@]2([C@@H]([C@@]1(C)C[C@@H](C3=CC(=O)OC3)OC(=O)C)[C@@H](CC[C@]24CO4)OC(=O)C)COC(=O)C)OC(=O)C
InChI
InChI=1S/C28H38O11/c1-15-9-23(39-19(5)32)28(14-35-16(2)29)25(21(37-17(3)30)7-8-27(28)13-36-27)26(15,6)11-22(38-18(4)31)20-10-24(33)34-12-20/h10,15,21-23,25H,7-9,11-14H2,1-6H3
InChIKey
KBIJVGBQDPMKKO-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
39
Fraction Csp3
0.75
Rotatable bonds
8
H-bond acceptors
11
Molar refractivity
132.68
TPSA
144.03

LogP / Solubility

WLOGP
2.43
MLOGP
2.18
XLogP3
1.6
Consensus LogP
2.07
Log S (ESOL)
-4.26
Class (ESOL)
Slightly soluble
Log S (Ali)
-5.83
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-6.22
Class (SILICOS-IT)
Insoluble

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)
-4.35

Drug-likeness / Medicinal Chemistry

Lipinski
No
Ghose
No
Veber
No
Egan
No
Muegge
No
Bioavailability score
0.17
Brenk alerts
1
Leadlikeness
No
Synthetic Accessibility
9.5

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