![CAS 80866-86-0 4-[4-(2-CARBOXYBENZOYL)PHENYL]BUTYRIC ACID molecular structure](https://starshinechemical.com/wp-content/uploads/2023/05/80866-86-0.gif)
CAS RN: 80866-86-0
4-[4-(2-CARBOXYBENZOYL)PHENYL]BUTYRIC 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.20260531 | 5g | Out of stock | 5-7 business days | Inquiry |
- Product code: starshine_CAS80866-86-0
- Purity/Analytical Methods: >99.0%
80866-86-0 / 2-[4-(3-carboxypropyl)benzoyl]benzoic acid
Basic Information
CAS
80866-86-0
Multi CAS
No
Molecular Formula
C18H16O5
Molecular Weight
312.300000
Exact Mass
312.099774
InChI
InChI=1S/C18H16O5/c19-16(20)7-3-4-12-8-10-13(11-9-12)17(21)14-5-1-2-6-15(14)18(22)23/h1-2,5-6,8-11H,3-4,7H2,(H,19,20)(H,22,23)
InChIKey
PBCSZTCIOAKNOF-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
23
Aromatic heavy atom count
12
Fraction Csp3
0.17
Rotatable bonds
7
H-bond acceptors
3
H-bond donors
2
Molar refractivity
83.85
TPSA
91.67
LogP / Solubility
WLOGP
3.02
MLOGP
2.67
XLogP3
2.6
Consensus LogP
2.76
Log S (ESOL)
-3.61
Class (ESOL)
Poorly soluble
Log S (Ali)
-4.3
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-5.04
Class (SILICOS-IT)
Slightly soluble
ADME
GI absorption
High
BBB permeant
No
P-gp substrate
No
CYP1A2 inhibitor
Yes
CYP2C19 inhibitor
Yes
CYP2C9 inhibitor
No
CYP2D6 inhibitor
No
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-2.48
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
Yes
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Leadlikeness
Yes
Synthetic Accessibility
2.5
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