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CAS 125276-62-2 Kihadanin A molecular structure lightbox
CAS RN: 125276-62-2

Kihadanin A

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Batch No.PackageAvailabilityLead TimeInquiry
Batchno.20260325 5mg Out of stock 5-7 business days Inquiry
  • Product code: starshine_CAS125276-62-2
  • Purity/Analytical Methods: >99.0%
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125276-62-2 / (1R,2R,4S,7R,8S,11R,12R,18R)-7-(2-hydroxy-5-oxo-2H-furan-3-yl)-1,8,12,17,17-pentamethyl-3,6,16-trioxapentacyclo[9.9.0.02,4.02,8.012,18]icos-13-ene-5,15,20-trione

Standard CAS: 125276-62-2 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
125276-62-2
Multi CAS
No
Molecular Formula
C26H30O9
Molecular Weight
486.500000
Exact Mass
486.188983
SMILES
C[C@@]12CC[C@@H]3[C@]4(C=CC(=O)OC([C@@H]4CC(=O)[C@]3([C@@]15[C@H](O5)C(=O)O[C@H]2C6=CC(=O)OC6O)C)(C)C)C
InChI
InChI=1S/C26H30O9/c1-22(2)14-11-15(27)25(5)13(23(14,3)8-7-16(28)34-22)6-9-24(4)18(12-10-17(29)32-20(12)30)33-21(31)19-26(24,25)35-19/h7-8,10,13-14,18-20,30H,6,9,11H2,1-5H3/t13-,14+,18+,19-,20?,23-,24+,25+,26-/m1/s1
InChIKey
DZWMSKKYNYZQTC-AJLFSXDCSA-N

Computed Properties

Structural Parameters

Heavy atom count
35
Fraction Csp3
0.69
Rotatable bonds
1
H-bond acceptors
9
H-bond donors
1
Molar refractivity
117.14
TPSA
128.73

LogP / Solubility

WLOGP
1.76
MLOGP
1.58
XLogP3
1.4
Consensus LogP
1.58
Log S (ESOL)
-3.9
Class (ESOL)
Poorly soluble
Log S (Ali)
-4.82
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-4.4
Class (SILICOS-IT)
Slightly soluble

ADME

GI absorption
High
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)
-4.44

Drug-likeness / Medicinal Chemistry

Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Brenk alerts
1
Leadlikeness
No
Synthetic Accessibility
9.5

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