CAS RN: 74603-22-8
2-(4-ethylcyclohexyl)acetic acid
Product Availability
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3 package records2 with current stock1 grade group
- Product code: starshine_CAS74603-22-8
- Purity/Analytical Methods: >99.0%
74603-22-8 / 2-(4-ethylcyclohexyl)acetic acid
Basic Information
CAS
74603-22-8
Multi CAS
No
Molecular Formula
C10H18O2
Molecular Weight
170.250000
Exact Mass
170.130680
InChI
InChI=1S/C10H18O2/c1-2-8-3-5-9(6-4-8)7-10(11)12/h8-9H,2-7H2,1H3,(H,11,12)
InChIKey
GLCIYJYIWHJAEJ-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
12
Fraction Csp3
0.9
Rotatable bonds
3
H-bond acceptors
1
H-bond donors
1
Molar refractivity
47.99
TPSA
37.3
LogP / Solubility
WLOGP
2.68
MLOGP
2.35
XLogP3
3.3
Consensus LogP
2.78
Log S (ESOL)
-2.38
Class (ESOL)
Moderately soluble
Log S (Ali)
-2.89
Class (Ali)
Moderately soluble
Log S (SILICOS-IT)
-3.35
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)
-1.86
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
No
Bioavailability score
0.55
Leadlikeness
No
Synthetic Accessibility
1.5
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