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CAS 61886-66-6 3-Icosyne molecular structure lightbox
CAS RN: 61886-66-6

3-Icosyne

Product Availability

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1 package records0 with current stock1 grade group
Batch No.PackageAvailabilityLead TimeInquiry
Batchno.20250411 100mg Out of stock 15 business days Inquiry
  • Product code: starshine_CAS61886-66-6
  • Purity/Analytical Methods: >99.0%
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61886-66-6 / icos-3-yne

Standard CAS: 61886-66-6 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
61886-66-6
Multi CAS
No
Molecular Formula
C20H38
Molecular Weight
278.500000
Exact Mass
278.297351
InChI
InChI=1S/C20H38/c1-3-5-7-9-11-13-15-17-19-20-18-16-14-12-10-8-6-4-2/h3-5,7,9-20H2,1-2H3
InChIKey
AQBXRWJMJJJCLI-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
20
Fraction Csp3
0.9
Rotatable bonds
14
Molar refractivity
93
TPSA
0.0000

LogP / Solubility

WLOGP
7.27
MLOGP
6.41
XLogP3
9.9
Consensus LogP
7.86
Log S (ESOL)
-5.22
Class (ESOL)
Slightly soluble
Log S (Ali)
-7.09
Class (Ali)
Insoluble
Log S (SILICOS-IT)
-9.19
Class (SILICOS-IT)
Insoluble

ADME

GI absorption
Low
BBB permeant
No
P-gp substrate
No
CYP1A2 inhibitor
No
CYP2C19 inhibitor
No
CYP2C9 inhibitor
No
CYP2D6 inhibitor
No
CYP3A4 inhibitor
No
Log Kp (skin permeation)
0.74

Drug-likeness / Medicinal Chemistry

Lipinski
Yes
Ghose
No
Veber
No
Egan
No
Muegge
No
Bioavailability score
0.55
Brenk alerts
1
Leadlikeness
No
Synthetic Accessibility
1.5

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