Historical Factory Record
Historical Supply Reference
This product has historical factory records. Recorded pack sizes and purity can be used as a supply reference, while project-specific availability is confirmed by inquiry.
- Pack sizes on record: 1g
- Available purity: ≥95%
- Inventory rows with stock: 0
- Bulk packaging: confirmed by inquiry
Reference Pack Sizes
Reference pack sizes are shown below. Final availability, packaging and delivery schedule are confirmed by inquiry.
| Pack Size | Recorded Purity | Available Qty | Ship From | Inquiry |
|---|---|---|---|---|
| 1g | ≥95% | 0 Out of Stock | Shenzhen | Inquiry |
777-93-5 / 5-(4-methylphenyl)pentanoic acid
Basic Information
CAS
777-93-5
Multi CAS
No
Molecular Formula
C12H16O2
Molecular Weight
192.250000
Exact Mass
192.115030
InChI
InChI=1S/C12H16O2/c1-10-6-8-11(9-7-10)4-2-3-5-12(13)14/h6-9H,2-5H2,1H3,(H,13,14)
InChIKey
UYONRHRQXUQJJZ-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
56.37
TPSA
37.3
LogP / Solubility
WLOGP
2.79
MLOGP
2.46
XLogP3
3.1
Consensus LogP
2.78
Log S (ESOL)
-2.78
Class (ESOL)
Moderately soluble
Log S (Ali)
-3.15
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-3.83
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)
-1.91
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
1.5
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