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CAS 138965-89-6 Coronarin D ethyl ether molecular structure lightbox
CAS RN: 138965-89-6

Coronarin D ethyl ether

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1 package records0 with current stock1 grade group
Batch No.PackageAvailabilityLead TimeInquiry
Batchno.20251003 5mg Out of stock 30 business days Inquiry
  • Product code: starshine_CAS138965-89-6
  • Purity/Analytical Methods: >99.0%
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138965-89-6 / (3E)-3-[2-[(1S,4aS,8aS)-5,5,8a-trimethyl-2-methylidene-3,4,4a,6,7,8-hexahydro-1H-naphthalen-1-yl]ethylidene]-5-ethoxyoxolan-2-one

Standard CAS: 138965-89-6 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
138965-89-6
Multi CAS
No
Molecular Formula
C22H34O3
Molecular Weight
346.500000
Exact Mass
346.250795
SMILES
CCOC1C/C(=C\C[C@H]2C(=C)CC[C@@H]3[C@@]2(CCCC3(C)C)C)/C(=O)O1
InChI
InChI=1S/C22H34O3/c1-6-24-19-14-16(20(23)25-19)9-10-17-15(2)8-11-18-21(3,4)12-7-13-22(17,18)5/h9,17-19H,2,6-8,10-14H2,1,3-5H3/b16-9+/t17-,18-,19?,22+/m0/s1
InChIKey
HUJJMXMBEMUVOX-SQOKDOERSA-N

Computed Properties

Structural Parameters

Heavy atom count
25
Fraction Csp3
0.77
Rotatable bonds
4
H-bond acceptors
3
Molar refractivity
99.92
TPSA
35.53

LogP / Solubility

WLOGP
5.41
MLOGP
4.78
XLogP3
5.9
Consensus LogP
5.36
Log S (ESOL)
-5.13
Class (ESOL)
Slightly soluble
Log S (Ali)
-6.31
Class (Ali)
Insoluble
Log S (SILICOS-IT)
-6.88
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)
-0.99

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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