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CAS 182369-28-4 CB1151 molecular structure lightbox
CAS RN: 182369-28-4

CB1151

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Batchno.20251017 1mg Out of stock 8-10 business days Inquiry
  • Product code: starshine_CAS182369-28-4
  • Purity/Analytical Methods: >99.0%
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182369-28-4 / trans-(1R,3S,5Z)-5-[(2E)-2-[(1S,3aS,7aS)-1-[(1R)-1-(3-ethyl-3-hydroxypentoxy)ethyl]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]ethylidene]-4-methylidenecyclohexane-1,3-diol

Standard CAS: 182369-28-4 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
182369-28-4
Multi CAS
No
Molecular Formula
C28H46O4
Molecular Weight
446.700000
Exact Mass
446.339610
SMILES
CCC(CC)(CCO[C@H](C)[C@H]1CC[C@@H]\2[C@@]1(CCC/C2=C\C=C/3\C[C@H](C[C@@H](C3=C)O)O)C)O
InChI
InChI=1S/C28H46O4/c1-6-28(31,7-2)15-16-32-20(4)24-12-13-25-21(9-8-14-27(24,25)5)10-11-22-17-23(29)18-26(30)19(22)3/h10-11,20,23-26,29-31H,3,6-9,12-18H2,1-2,4-5H3/b21-10+,22-11-/t20-,23-,24-,25+,26+,27-/m1/s1
InChIKey
MJTTZPJXKAGWID-BSGGSXJLSA-N

Computed Properties

Structural Parameters

Heavy atom count
32
Fraction Csp3
0.79
Rotatable bonds
8
H-bond acceptors
4
H-bond donors
3
Molar refractivity
130.29
TPSA
69.92

LogP / Solubility

WLOGP
5.47
MLOGP
4.85
XLogP3
4.5
Consensus LogP
4.94
Log S (ESOL)
-5.53
Class (ESOL)
Slightly soluble
Log S (Ali)
-7.17
Class (Ali)
Insoluble
Log S (SILICOS-IT)
-8.07
Class (SILICOS-IT)
Insoluble

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
Yes
Log Kp (skin permeation)
-1.56

Drug-likeness / Medicinal Chemistry

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

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