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CAS 89913-53-1 3-Epichromolaenide molecular structure lightbox
CAS RN: 89913-53-1

3-Epichromolaenide

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1 package records0 with current stock1 grade group
Batch No.PackageAvailabilityLead TimeInquiry
Batchno.20251015 5mg Out of stock 30 business days Inquiry
  • Product code: starshine_CAS89913-53-1
  • Purity/Analytical Methods: >99.0%
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89913-53-1 / (9-acetyloxy-6,10-dimethyl-3-methylidene-2-oxo-3a,4,5,8,9,11a-hexahydrocyclodeca[b]furan-4-yl) 4-hydroxy-2-methylbut-2-enoate

Standard CAS: 89913-53-1 Multi CAS: Yes
Basic Information Computed Properties

Basic Information

CAS
89913-53-1
Multi CAS
Yes
Molecular Formula
C22H28O7
Molecular Weight
404.500000
Exact Mass
404.183503
InChI
InChI=1S/C22H28O7/c1-12-6-7-17(27-16(5)24)14(3)11-19-20(15(4)22(26)29-19)18(10-12)28-21(25)13(2)8-9-23/h6,8,11,17-20,23H,4,7,9-10H2,1-3,5H3
InChIKey
FOCCASNSHDSZLN-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
29
Fraction Csp3
0.5
Rotatable bonds
4
H-bond acceptors
7
H-bond donors
1
Molar refractivity
105.53
TPSA
99.13

LogP / Solubility

WLOGP
2.55
MLOGP
2.27
XLogP3
1.8
Consensus LogP
2.21
Log S (ESOL)
-3.69
Class (ESOL)
Poorly soluble
Log S (Ali)
-4.72
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-4.89
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
Yes
Log Kp (skin permeation)
-3.37

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
6

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