CAS RN: 5581-76-0
Methyl 6-phenylhexanoate
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.20250402 | 100mg / 250mg / 1g | Out of stock | 8-10 business days | Inquiry |
- Product code: starshine_CAS5581-76-0
- Purity/Analytical Methods: >99.0%
5581-76-0 / methyl 6-phenylhexanoate
Basic Information
CAS
5581-76-0
Multi CAS
No
Molecular Formula
C13H18O2
Molecular Weight
206.280000
Exact Mass
206.130680
InChI
InChI=1S/C13H18O2/c1-15-13(14)11-7-3-6-10-12-8-4-2-5-9-12/h2,4-5,8-9H,3,6-7,10-11H2,1H3
InChIKey
YGXHKTRPOQOKRC-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
15
Aromatic heavy atom count
6
Fraction Csp3
0.46
Rotatable bonds
6
H-bond acceptors
2
Molar refractivity
60.63
TPSA
26.3
LogP / Solubility
WLOGP
2.96
MLOGP
2.61
XLogP3
3.6
Consensus LogP
3.06
Log S (ESOL)
-2.89
Class (ESOL)
Moderately soluble
Log S (Ali)
-3.39
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-4.18
Class (SILICOS-IT)
Slightly 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)
-1.87
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Brenk alerts
1
Leadlikeness
No
Synthetic Accessibility
1.5
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