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CAS 1651839-34-7 Lycojaponicuminol C molecular structure lightbox
CAS RN: 1651839-34-7

Lycojaponicuminol C

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Batch No.PackageAvailabilityLead TimeInquiry
Batchno.20260211 5mg Out of stock 30 business days Inquiry
  • Product code: starshine_CAS1651839-34-7
  • Purity/Analytical Methods: >99.0%
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1651839-34-7 / (1R,5aS,7S,9aS)-1-[2-[(1S,4aR,6S,8aR)-6-hydroxy-5,5,8a-trimethyl-2-methylidene-3,4,4a,6,7,8-hexahydro-1H-naphthalen-1-yl]ethyl]-7-hydroxy-6,6,9a-trimethyl-4,5,5a,7,8,9-hexahydro-1H-benzo[c]oxepin-3-one

Standard CAS: 1651839-34-7 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
1651839-34-7
Multi CAS
No
Molecular Formula
C29H48O4
Molecular Weight
460.700000
Exact Mass
460.355260
SMILES
C[C@]12CC[C@@H](C([C@@H]1CCC(=C)[C@@H]2CC[C@@H]3[C@]4(CC[C@@H](C([C@@H]4CCC(=O)O3)(C)C)O)C)(C)C)O
InChI
InChI=1S/C29H48O4/c1-18-8-10-20-26(2,3)22(30)14-16-28(20,6)19(18)9-12-24-29(7)17-15-23(31)27(4,5)21(29)11-13-25(32)33-24/h19-24,30-31H,1,8-17H2,2-7H3/t19-,20-,21-,22-,23-,24+,28+,29-/m0/s1
InChIKey
GDRHALBYFBDMDN-JSFVAYFGSA-N

Computed Properties

Structural Parameters

Heavy atom count
33
Fraction Csp3
0.9
Rotatable bonds
3
H-bond acceptors
4
H-bond donors
2
Molar refractivity
131.45
TPSA
66.76

LogP / Solubility

WLOGP
6.05
MLOGP
5.35
XLogP3
6
Consensus LogP
5.8
Log S (ESOL)
-6.31
Class (ESOL)
Insoluble
Log S (Ali)
-7.7
Class (Ali)
Insoluble
Log S (SILICOS-IT)
-8.03
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)
-1.24

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
7

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