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CAS 129831-99-8 MC 976 molecular structure lightbox
CAS RN: 129831-99-8

MC 976

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Batchno.20250826 1mg Out of stock 5-7 business days Inquiry
  • Product code: starshine_CAS129831-99-8
  • Purity/Analytical Methods: >99.0%
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129831-99-8 / trans-(1R,3S,5Z)-5-[(2E)-2-[(1R,7aR)-1-[(2R)-5-cyclopropyl-5-hydroxypentan-2-yl]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]ethylidene]-4-methylidenecyclohexane-1,3-diol

Standard CAS: 129831-99-8 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
129831-99-8
Multi CAS
No
Molecular Formula
C27H42O3
Molecular Weight
414.600000
Exact Mass
414.313395
SMILES
C[C@H](CCC(C1CC1)O)[C@H]2CCC\3[C@@]2(CCC/C3=C\C=C/4\C[C@H](C[C@@H](C4=C)O)O)C
InChI
InChI=1S/C27H42O3/c1-17(6-13-25(29)20-8-9-20)23-11-12-24-19(5-4-14-27(23,24)3)7-10-21-15-22(28)16-26(30)18(21)2/h7,10,17,20,22-26,28-30H,2,4-6,8-9,11-16H2,1,3H3/b19-7+,21-10-/t17-,22-,23-,24?,25?,26+,27-/m1/s1
InChIKey
NQHWMFGCRBTMOO-KJLYFKKZSA-N

Computed Properties

Structural Parameters

Heavy atom count
30
Fraction Csp3
0.78
Rotatable bonds
6
H-bond acceptors
3
H-bond donors
3
Molar refractivity
121.85
TPSA
60.69

LogP / Solubility

WLOGP
5.31
MLOGP
4.7
XLogP3
4.7
Consensus LogP
4.9
Log S (ESOL)
-5.36
Class (ESOL)
Slightly soluble
Log S (Ali)
-6.8
Class (Ali)
Insoluble
Log S (SILICOS-IT)
-7.49
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)
-1.48

Drug-likeness / Medicinal Chemistry

Lipinski
Yes
Ghose
Yes
Veber
Yes
Egan
Yes
Muegge
No
Bioavailability score
0.55
Leadlikeness
No
Synthetic Accessibility
6.5

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