CAS RN: 59748-18-4
4-N-OCTYLOXYBIPHENYL-4′-CARBOXYLIC 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.20250326 | 25g | Out of stock | 15 business days | Inquiry |
- Product code: starshine_CAS59748-18-4
- Purity/Analytical Methods: >99.0%
59748-18-4 / 4-(4-octoxyphenyl)benzoic acid
Basic Information
CAS
59748-18-4
Multi CAS
No
Molecular Formula
C21H26O3
Molecular Weight
326.400000
Exact Mass
326.188195
InChI
InChI=1S/C21H26O3/c1-2-3-4-5-6-7-16-24-20-14-12-18(13-15-20)17-8-10-19(11-9-17)21(22)23/h8-15H,2-7,16H2,1H3,(H,22,23)
InChIKey
YNBBQLUKHHSKPW-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
24
Aromatic heavy atom count
12
Fraction Csp3
0.38
Rotatable bonds
10
H-bond acceptors
2
H-bond donors
1
Molar refractivity
97.71
TPSA
46.53
LogP / Solubility
WLOGP
5.79
MLOGP
5.11
XLogP3
6.6
Consensus LogP
5.83
Log S (ESOL)
-5.22
Class (ESOL)
Slightly soluble
Log S (Ali)
-6.42
Class (Ali)
Insoluble
Log S (SILICOS-IT)
-7.79
Class (SILICOS-IT)
Insoluble
ADME
GI absorption
Low
BBB permeant
No
P-gp substrate
No
CYP1A2 inhibitor
Yes
CYP2C19 inhibitor
Yes
CYP2C9 inhibitor
Yes
CYP2D6 inhibitor
No
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-0.6
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
No
Bioavailability score
0.55
Brenk alerts
1
Leadlikeness
No
Synthetic Accessibility
2.5
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