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CAS 618860-58-5 Vernolide B molecular structure lightbox
CAS RN: 618860-58-5

Vernolide B

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1 package records0 with current stock1 grade group
Batch No.PackageAvailabilityLead TimeInquiry
Batchno.20250225 5mg Out of stock 5-7 business days Inquiry
  • Product code: starshine_CAS618860-58-5
  • Purity/Analytical Methods: >99.0%
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618860-58-5 / [(1R,2E,8S,10R,11S)-6-(acetyloxymethyl)-11-methoxy-1,10-dimethyl-5-oxo-4,14-dioxatricyclo[9.2.1.03,7]tetradeca-2,6-dien-8-yl] (E)-2-methylbut-2-enoate

Standard CAS: 618860-58-5 Multi CAS: Yes
Basic Information Computed Properties

Basic Information

CAS
618860-58-5
Multi CAS
Yes
Molecular Formula
C23H30O8
Molecular Weight
434.500000
Exact Mass
434.194068
InChI
InChI=1S/C23H30O8/c1-7-13(2)20(25)29-17-10-14(3)23(27-6)9-8-22(5,31-23)11-18-19(17)16(21(26)30-18)12-28-15(4)24/h7,11,14,17H,8-10,12H2,1-6H3/b13-7+,18-11+/t14-,17+,22-,23+/m1/s1
InChIKey
CIBBPLMBWXKCDP-RRPNGBMBSA-N

Computed Properties

Structural Parameters

Heavy atom count
31
Fraction Csp3
0.61
Rotatable bonds
5
H-bond acceptors
8
Molar refractivity
109.39
TPSA
97.36

LogP / Solubility

WLOGP
3.12
MLOGP
2.77
XLogP3
2.1
Consensus LogP
2.66
Log S (ESOL)
-4.17
Class (ESOL)
Slightly soluble
Log S (Ali)
-5.37
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-5.67
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)
-3.16

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
8

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