![CAS 16200-85-4 (trans,trans)-[1,1′-Bicyclohexyl]-4,4′-dicarboxylic acid molecular structure](https://starshinechemical.com/wp-content/uploads/2023/05/16200-85-4.gif)
CAS RN: 16200-85-4
(trans,trans)-[1,1′-Bicyclohexyl]-4,4′-dicarboxylic acid
Product Availability
Choose a grade to view its available package options.
1 package records1 with current stock1 grade group
| Batch No. | Package | Availability | Warehouse | Inquiry |
|---|---|---|---|---|
| Batchno.20260606 | 1g / 5g / 25g | Confirm by inquiry | Shanghai | Inquiry |
- Product code: starshine_CAS16200-85-4
- Purity/Analytical Methods: >99.0%
16200-85-4 / 4-(4-carboxycyclohexyl)cyclohexane-1-carboxylic acid
Basic Information
CAS
16200-85-4
Multi CAS
No
Molecular Formula
C14H22O4
Molecular Weight
254.320000
Exact Mass
254.151809
SMILES
C1CC(CCC1C2CCC(CC2)C(=O)O)C(=O)O
InChI
InChI=1S/C14H22O4/c15-13(16)11-5-1-9(2-6-11)10-3-7-12(8-4-10)14(17)18/h9-12H,1-8H2,(H,15,16)(H,17,18)
InChIKey
UZXIJHSJEKWJHP-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
18
Fraction Csp3
0.86
Rotatable bonds
3
H-bond acceptors
2
H-bond donors
2
Molar refractivity
66.17
TPSA
74.6
LogP / Solubility
WLOGP
2.77
MLOGP
2.44
XLogP3
2.9
Consensus LogP
2.7
Log S (ESOL)
-2.96
Class (ESOL)
Moderately soluble
Log S (Ali)
-3.64
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-3.97
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)
-2.31
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Leadlikeness
Yes
Synthetic Accessibility
1.5
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