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CAS 771477-47-5 2-Cyclohexen-1-one,2-(1-cyclohexen-1-ylethynyl)-(9CI) molecular structure lightbox
CAS RN: 771477-47-5

2-Cyclohexen-1-one,2-(1-cyclohexen-1-ylethynyl)-(9CI)

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1 package records0 with current stock1 grade group
Batch No.PackageAvailabilityLead TimeInquiry
Batchno.20250430 250mg Out of stock 15 business days Inquiry
  • Product code: starshine_CAS771477-47-5
  • Purity/Analytical Methods: >99.0%
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771477-47-5 / 2-[2-(cyclohexen-1-yl)ethynyl]cyclohex-2-en-1-one

Standard CAS: 771477-47-5 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
771477-47-5
Multi CAS
No
Molecular Formula
C14H16O
Molecular Weight
200.280000
Exact Mass
200.120115
InChI
InChI=1S/C14H16O/c15-14-9-5-4-8-13(14)11-10-12-6-2-1-3-7-12/h6,8H,1-5,7,9H2
InChIKey
SMKCUUZUSMVUHE-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
15
Fraction Csp3
0.5
Rotatable bonds
2
H-bond acceptors
1
Molar refractivity
61.27
TPSA
17.07

LogP / Solubility

WLOGP
3.17
MLOGP
2.79
XLogP3
3
Consensus LogP
2.99
Log S (ESOL)
-3.08
Class (ESOL)
Poorly soluble
Log S (Ali)
-3.49
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-3.59
Class (SILICOS-IT)
Poorly soluble

ADME

GI absorption
High
BBB permeant
Yes
P-gp substrate
No
CYP1A2 inhibitor
No
CYP2C19 inhibitor
No
CYP2C9 inhibitor
No
CYP2D6 inhibitor
No
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-1.69

Drug-likeness / Medicinal Chemistry

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

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