CAS RN: 957136-80-0
cis-4-(2,2,3-Trimethylcyclopentyl)butanoic acid
Product Availability
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3 package records1 with current stock2 grade groups
- Product code: starshine_CAS957136-80-0
- Purity/Analytical Methods: >99.0%
957136-80-0 / 4-(2,2,3-trimethylcyclopentyl)butanoic acid
Basic Information
CAS
957136-80-0
Multi CAS
Yes
Molecular Formula
C12H22O2
Molecular Weight
198.300000
Exact Mass
198.161980
InChI
InChI=1S/C12H22O2/c1-9-7-8-10(12(9,2)3)5-4-6-11(13)14/h9-10H,4-8H2,1-3H3,(H,13,14)
InChIKey
LYFXCRCUENNESS-UHFFFAOYSA-N
Physical Properties
Density
0.955-0.961
Physical Description
Colourless liquid; Sweet aroma
State
Liquid
Computed Properties
Structural Parameters
Heavy atom count
14
Fraction Csp3
0.92
Rotatable bonds
4
H-bond acceptors
1
H-bond donors
1
Molar refractivity
57.16
TPSA
37.3
LogP / Solubility
WLOGP
3.31
MLOGP
2.92
XLogP3
3.7
Consensus LogP
3.31
Log S (ESOL)
-2.89
Class (ESOL)
Moderately soluble
Log S (Ali)
-3.58
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-4.18
Class (SILICOS-IT)
Slightly 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)
-1.58
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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