CAS RN: 68850-10-2
Ethylcyclopropane Carboxylic Acid
Product Availability
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3 package records3 with current stock1 grade group
- Product code: starshine_CAS68850-10-2
- Purity/Analytical Methods: >99.0%
68850-10-2 / 2-ethylcyclopropane-1-carboxylic acid
Basic Information
CAS
68850-10-2
Multi CAS
Yes
Molecular Formula
C6H10O2
Molecular Weight
114.140000
Exact Mass
114.068080
InChI
InChI=1S/C6H10O2/c1-2-4-3-5(4)6(7)8/h4-5H,2-3H2,1H3,(H,7,8)
InChIKey
NEZWQTAIJWQNHI-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
8
Fraction Csp3
0.83
Rotatable bonds
2
H-bond acceptors
1
H-bond donors
1
Molar refractivity
29.52
TPSA
37.3
LogP / Solubility
WLOGP
1.12
MLOGP
0.97
XLogP3
1.2
Consensus LogP
1.1
Log S (ESOL)
-1.12
Class (ESOL)
Soluble
Log S (Ali)
-1.3
Class (Ali)
Soluble
Log S (SILICOS-IT)
-1.57
Class (SILICOS-IT)
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)
-2.62
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
No
Bioavailability score
0.55
Leadlikeness
No
Synthetic Accessibility
2.5
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