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CAS 23758-16-9 scandenolide molecular structure lightbox
CAS RN: 23758-16-9

scandenolide

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Batch No.PackageAvailabilityLead TimeInquiry
Batchno.20260308 5mg Out of stock 8-10 business days Inquiry
  • Product code: starshine_CAS23758-16-9
  • Purity/Analytical Methods: >99.0%
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23758-16-9 / (8-methyl-3-methylidene-4,14-dioxo-5,9,15-trioxatetracyclo[11.2.1.02,6.08,10]hexadec-13(16)-en-12-yl) acetate

Standard CAS: 23758-16-9 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
23758-16-9
Multi CAS
No
Molecular Formula
C17H18O7
Molecular Weight
334.300000
Exact Mass
334.105253
SMILES
CC(=O)OC1CC2C(O2)(CC3C(C4C=C1C(=O)O4)C(=C)C(=O)O3)C
InChI
InChI=1S/C17H18O7/c1-7-14-11-4-9(16(20)22-11)10(21-8(2)18)5-13-17(3,24-13)6-12(14)23-15(7)19/h4,10-14H,1,5-6H2,2-3H3
InChIKey
SLIMCFUYVZKJTC-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
24
Fraction Csp3
0.59
Rotatable bonds
1
H-bond acceptors
7
Molar refractivity
78.54
TPSA
91.43

LogP / Solubility

WLOGP
0.82
MLOGP
0.74
XLogP3
0.8
Consensus LogP
0.79
Log S (ESOL)
-2.36
Class (ESOL)
Moderately soluble
Log S (Ali)
-2.89
Class (Ali)
Moderately soluble
Log S (SILICOS-IT)
-2.63
Class (SILICOS-IT)
Moderately 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)
-4.18

Drug-likeness / Medicinal Chemistry

Lipinski
Yes
Ghose
Yes
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Brenk alerts
1
Leadlikeness
Yes
Synthetic Accessibility
9.5

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