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CAS 138965-88-5 Isocoronarin D molecular structure lightbox
CAS RN: 138965-88-5

Isocoronarin D

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1 package records0 with current stock1 grade group
Batch No.PackageAvailabilityLead TimeInquiry
Batchno.20251119 1mg Out of stock 30 business days Inquiry
  • Product code: starshine_CAS138965-88-5
  • Purity/Analytical Methods: >99.0%
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138965-88-5 / (3E)-3-[2-[(1S,4aS,8aS)-5,5,8a-trimethyl-2-methylidene-3,4,4a,6,7,8-hexahydro-1H-naphthalen-1-yl]ethylidene]-4-hydroxyoxolan-2-one

Standard CAS: 138965-88-5 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
138965-88-5
Multi CAS
No
Molecular Formula
C20H30O3
Molecular Weight
318.400000
Exact Mass
318.219495
SMILES
C[C@]12CCCC([C@@H]1CCC(=C)[C@@H]2C/C=C/3\C(COC3=O)O)(C)C
InChI
InChI=1S/C20H30O3/c1-13-6-9-17-19(2,3)10-5-11-20(17,4)15(13)8-7-14-16(21)12-23-18(14)22/h7,15-17,21H,1,5-6,8-12H2,2-4H3/b14-7+/t15-,16-,17-,20+/m0/s1
InChIKey
WCYYIFXENZTEHA-HBSPNOSKSA-N

Computed Properties

Structural Parameters

Heavy atom count
23
Fraction Csp3
0.75
Rotatable bonds
2
H-bond acceptors
3
H-bond donors
1
Molar refractivity
90.76
TPSA
46.53

LogP / Solubility

WLOGP
4.02
MLOGP
3.55
XLogP3
4.4
Consensus LogP
3.99
Log S (ESOL)
-4.21
Class (ESOL)
Slightly soluble
Log S (Ali)
-5.07
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-5.31
Class (SILICOS-IT)
Slightly soluble

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)
-1.81

Drug-likeness / Medicinal Chemistry

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

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