CAS RN: 87679-18-3
cis-3,5-dimethylcyclohexane-1-carboxylic acid
Product Availability
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1 package records0 with current stock1 grade group
| Batch No. | Package | Availability | Lead Time | Inquiry |
|---|---|---|---|---|
| Batchno.20251025 | 100mg / 500mg | Out of stock | 15 business days | Inquiry |
- Product code: starshine_CAS87679-18-3
- Purity/Analytical Methods: >99.0%
87679-18-3 / cis-(3S,5R)-3,5-dimethylcyclohexane-1-carboxylic acid
Basic Information
CAS
87679-18-3
Multi CAS
Yes
Molecular Formula
C9H16O2
Molecular Weight
156.220000
Exact Mass
156.115030
InChI
InChI=1S/C9H16O2/c1-6-3-7(2)5-8(4-6)9(10)11/h6-8H,3-5H2,1-2H3,(H,10,11)/t6-,7+,8?
InChIKey
IBKKIFZBAGGCTR-DHBOJHSNSA-N
Computed Properties
Structural Parameters
Heavy atom count
11
Fraction Csp3
0.89
Rotatable bonds
1
H-bond acceptors
1
H-bond donors
1
Molar refractivity
43.3
TPSA
37.3
LogP / Solubility
WLOGP
2.14
MLOGP
1.88
XLogP3
2.4
Consensus LogP
2.14
Log S (ESOL)
-2.09
Class (ESOL)
Moderately soluble
Log S (Ali)
-2.39
Class (Ali)
Moderately soluble
Log S (SILICOS-IT)
-2.57
Class (SILICOS-IT)
Moderately 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)
-2.15
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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