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CAS 119188-33-9 Coronarin A molecular structure lightbox
CAS RN: 119188-33-9

Coronarin A

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1 package records0 with current stock1 grade group
Batch No.PackageAvailabilityLead TimeInquiry
Batchno.20250723 5mg Out of stock 30 business days Inquiry
  • Product code: starshine_CAS119188-33-9
  • Purity/Analytical Methods: >99.0%
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119188-33-9 / (2S,4R,4aS,8aS)-4-[(E)-2-(furan-3-yl)ethenyl]-4a,8,8-trimethyl-3-methylidene-2,4,5,6,7,8a-hexahydro-1H-naphthalen-2-ol

CHEMBL64421

Standard CAS: 119188-33-9 Multi CAS: Yes
Basic Information Computed Properties

Basic Information

CAS
119188-33-9
Multi CAS
Yes
Molecular Formula
C20H28O2
Molecular Weight
300.400000
Exact Mass
300.208930
SMILES
C[C@]12CCCC([C@@H]1C[C@@H](C(=C)[C@@H]2/C=C/C3=COC=C3)O)(C)C
InChI
InChI=1S/C20H28O2/c1-14-16(7-6-15-8-11-22-13-15)20(4)10-5-9-19(2,3)18(20)12-17(14)21/h6-8,11,13,16-18,21H,1,5,9-10,12H2,2-4H3/b7-6+/t16-,17-,18-,20+/m0/s1
InChIKey
RHCBUXSXDFNUAG-UDMCIFMYSA-N
Synonyms
CHEMBL64421

Computed Properties

Structural Parameters

Heavy atom count
22
Aromatic heavy atom count
5
Fraction Csp3
0.6
Rotatable bonds
2
H-bond acceptors
2
H-bond donors
1
Molar refractivity
90.22
TPSA
33.37

LogP / Solubility

WLOGP
5.06
MLOGP
4.47
XLogP3
4.9
Consensus LogP
4.81
Log S (ESOL)
-4.93
Class (ESOL)
Slightly soluble
Log S (Ali)
-5.68
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-6.05
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
No
Log Kp (skin permeation)
-0.96

Drug-likeness / Medicinal Chemistry

Lipinski
Yes
Ghose
Yes
Veber
Yes
Egan
Yes
Muegge
No
Bioavailability score
0.55
Brenk alerts
1
Leadlikeness
No
Synthetic Accessibility
4.5

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