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CAS 1221262-77-6 Meliasenin B molecular structure lightbox
CAS RN: 1221262-77-6

Meliasenin B

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2 package records0 with current stock1 grade group
Batch No.PackageAvailabilityLead TimeInquiry
Batchno.20251221 1mg Out of stock Inquiry
Batchno.20250127 5mg Out of stock 30 business days Inquiry
  • Product code: starshine_CAS1221262-77-6
  • Purity/Analytical Methods: >99.0%
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1221262-77-6 / (2S,4S,7R,8S,9S,12R,13R,16S,18R)-16-hydroxy-2,9,13,17,17-pentamethyl-7-(4-methylpent-3-enyl)-5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icos-1(20)-ene-6,19-dione

Standard CAS: 1221262-77-6 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
1221262-77-6
Multi CAS
No
Molecular Formula
C30H44O4
Molecular Weight
468.700000
Exact Mass
468.323960
SMILES
CC(=CCC[C@@H]1[C@@H]2[C@H](C[C@]3([C@]2(CC[C@H]4C3=CC(=O)[C@@H]5[C@@]4(CC[C@@H](C5(C)C)O)C)C)C)OC1=O)C
InChI
InChI=1S/C30H44O4/c1-17(2)9-8-10-18-24-22(34-26(18)33)16-30(7)20-15-21(31)25-27(3,4)23(32)12-13-28(25,5)19(20)11-14-29(24,30)6/h9,15,18-19,22-25,32H,8,10-14,16H2,1-7H3/t18-,19+,22+,23+,24-,25+,28-,29+,30-/m1/s1
InChIKey
OWDAIHNVLSQWBW-SQAWLGPQSA-N

Computed Properties

Structural Parameters

Heavy atom count
34
Fraction Csp3
0.8
Rotatable bonds
3
H-bond acceptors
4
H-bond donors
1
Molar refractivity
132.79
TPSA
63.6

LogP / Solubility

WLOGP
6.03
MLOGP
5.34
XLogP3
6.1
Consensus LogP
5.82
Log S (ESOL)
-6.35
Class (ESOL)
Insoluble
Log S (Ali)
-7.76
Class (Ali)
Insoluble
Log S (SILICOS-IT)
-8.07
Class (SILICOS-IT)
Insoluble

ADME

GI absorption
Low
BBB permeant
No
P-gp substrate
No
CYP1A2 inhibitor
No
CYP2C19 inhibitor
No
CYP2C9 inhibitor
Yes
CYP2D6 inhibitor
No
CYP3A4 inhibitor
Yes
Log Kp (skin permeation)
-1.3

Drug-likeness / Medicinal Chemistry

Lipinski
Yes
Ghose
No
Veber
Yes
Egan
No
Muegge
No
Bioavailability score
0.55
Brenk alerts
1
Leadlikeness
No
Synthetic Accessibility
8

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