CAS RN: 927-80-0
Ethoxyethyne
Product Availability
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2 package records2 with current stock1 grade group
- Product code: starshine_CAS927-80-0
- Purity/Analytical Methods: >99.0%
927-80-0 / ethynoxyethane
Basic Information
CAS
927-80-0
Multi CAS
No
Molecular Formula
C4H6O
Molecular Weight
70.090000
Exact Mass
70.041865
InChI
InChI=1S/C4H6O/c1-3-5-4-2/h1H,4H2,2H3
InChIKey
WMYNMYVRWWCRPS-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
5
Fraction Csp3
0.5
Rotatable bonds
1
H-bond acceptors
1
Molar refractivity
20.46
TPSA
9.23
LogP / Solubility
WLOGP
0.61
MLOGP
0.52
XLogP3
1.1
Consensus LogP
0.74
Log S (ESOL)
-0.6
Class (ESOL)
Very soluble
Log S (Ali)
-0.58
Class (Ali)
Very soluble
Log S (SILICOS-IT)
-0.74
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)
-2.71
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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