CAS RN: 6746-94-7
Cyclopropylacetylene
Product Availability
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6 package records6 with current stock1 grade group
- Product code: ICTC1984
- Purity/Analytical Methods: >98.0%(GC)
6746-94-7 / ethynylcyclopropane
Basic Information
CAS
6746-94-7
Multi CAS
No
Molecular Formula
C5H6
Molecular Weight
66.100000
Exact Mass
66.046950
InChI
InChI=1S/C5H6/c1-2-5-3-4-5/h1,5H,3-4H2
InChIKey
NPTDXPDGUHAFKC-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
5
Fraction Csp3
0.6
Molar refractivity
21.56
TPSA
0.0000
LogP / Solubility
WLOGP
1.03
MLOGP
0.89
XLogP3
1.5
Consensus LogP
1.14
Log S (ESOL)
-0.9
Class (ESOL)
Very soluble
Log S (Ali)
-0.85
Class (Ali)
Very soluble
Log S (SILICOS-IT)
-0.94
Class (SILICOS-IT)
Very 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)
-2.39
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
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