CAS RN: 2939-13-1
3-methyl-5-phenylpentanoic 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.20260602 | 100mg / 250mg / 1g | Out of stock | 8-10 business days | Inquiry |
- Product code: starshine_CAS2939-13-1
- Purity/Analytical Methods: >99.0%
2939-13-1 / 3-methyl-5-phenylpentanoic acid
Basic Information
CAS
2939-13-1
Multi CAS
No
Molecular Formula
C12H16O2
Molecular Weight
192.250000
Exact Mass
192.115030
InChI
InChI=1S/C12H16O2/c1-10(9-12(13)14)7-8-11-5-3-2-4-6-11/h2-6,10H,7-9H2,1H3,(H,13,14)
InChIKey
PLKOKNXTRCQIJG-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
14
Aromatic heavy atom count
6
Fraction Csp3
0.42
Rotatable bonds
5
H-bond acceptors
1
H-bond donors
1
Molar refractivity
56.18
TPSA
37.3
LogP / Solubility
WLOGP
2.73
MLOGP
2.4
XLogP3
3
Consensus LogP
2.71
Log S (ESOL)
-2.74
Class (ESOL)
Moderately soluble
Log S (Ali)
-3.11
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-3.78
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)
-1.95
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
No
Bioavailability score
0.55
Leadlikeness
No
Synthetic Accessibility
2
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