CAS RN: 1226244-28-5
1-(3-phenylpropyl)cyclohexanecarboxylic acid
Product Availability
Choose a grade to view its available package options.
1 package records0 with current stock1 grade group
| Batch No. | Package | Availability | Lead Time | Inquiry |
|---|---|---|---|---|
| Batchno.20251109 | 100mg / 250mg / 1g | Out of stock | 5-7 business days | Inquiry |
- Product code: starshine_CAS1226244-28-5
- Purity/Analytical Methods: >99.0%
1226244-28-5 / 1-(3-phenylpropyl)cyclohexane-1-carboxylic acid
Basic Information
CAS
1226244-28-5
Multi CAS
No
Molecular Formula
C16H22O2
Molecular Weight
246.340000
Exact Mass
246.161980
SMILES
C1CCC(CC1)(CCCC2=CC=CC=C2)C(=O)O
InChI
InChI=1S/C16H22O2/c17-15(18)16(11-5-2-6-12-16)13-7-10-14-8-3-1-4-9-14/h1,3-4,8-9H,2,5-7,10-13H2,(H,17,18)
InChIKey
JTIDVTKXQHJIPZ-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
18
Aromatic heavy atom count
6
Fraction Csp3
0.56
Rotatable bonds
5
H-bond acceptors
1
H-bond donors
1
Molar refractivity
72.53
TPSA
37.3
LogP / Solubility
WLOGP
4.04
MLOGP
3.56
XLogP3
4.5
Consensus LogP
4.03
Log S (ESOL)
-3.83
Class (ESOL)
Poorly soluble
Log S (Ali)
-4.5
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-5.22
Class (SILICOS-IT)
Slightly soluble
ADME
GI absorption
High
BBB permeant
No
P-gp substrate
No
CYP1A2 inhibitor
No
CYP2C19 inhibitor
No
CYP2C9 inhibitor
No
CYP2D6 inhibitor
No
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-1.35
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Leadlikeness
No
Synthetic Accessibility
1.5
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