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CAS 96850-21-4 8β-Tigloyloxycostunolide molecular structure lightbox
CAS RN: 96850-21-4

8β-Tigloyloxycostunolide

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1 package records0 with current stock1 grade group
Batch No.PackageAvailabilityLead TimeInquiry
Batchno.20250720 5mg Out of stock 30 business days Inquiry
  • Product code: starshine_CAS96850-21-4
  • Purity/Analytical Methods: >99.0%
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96850-21-4 / [(3aR,4R,6E,10E,11aR)-6,10-dimethyl-3-methylidene-2-oxo-3a,4,5,8,9,11a-hexahydrocyclodeca[b]furan-4-yl] (E)-2-methylbut-2-enoate

Standard CAS: 96850-21-4 Multi CAS: Yes
Basic Information Computed Properties

Basic Information

CAS
96850-21-4
Multi CAS
Yes
Molecular Formula
C20H26O4
Molecular Weight
330.400000
Exact Mass
330.183109
InChI
InChI=1S/C20H26O4/c1-6-14(4)19(21)23-16-10-12(2)8-7-9-13(3)11-17-18(16)15(5)20(22)24-17/h6,8,11,16-18H,5,7,9-10H2,1-4H3/b12-8+,13-11+,14-6+/t16-,17-,18-/m1/s1
InChIKey
HXMMJGIMTCOROX-ILWTVLBZSA-N

Computed Properties

Structural Parameters

Heavy atom count
24
Fraction Csp3
0.5
Rotatable bonds
2
H-bond acceptors
4
Molar refractivity
93.19
TPSA
52.6

LogP / Solubility

WLOGP
4.04
MLOGP
3.57
XLogP3
3.6
Consensus LogP
3.74
Log S (ESOL)
-4.3
Class (ESOL)
Slightly soluble
Log S (Ali)
-5.19
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-5.4
Class (SILICOS-IT)
Slightly soluble

ADME

GI absorption
High
BBB permeant
No
P-gp substrate
No
CYP1A2 inhibitor
No
CYP2C19 inhibitor
No
CYP2C9 inhibitor
Yes
CYP2D6 inhibitor
No
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-1.87

Drug-likeness / Medicinal Chemistry

Lipinski
Yes
Ghose
Yes
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Brenk alerts
1
Leadlikeness
No
Synthetic Accessibility
5.5

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