CAS RN: 785-17-1
5,6,7,8-tetrahydro-gamma-oxonaphthalene-2-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.20250530 | 100mg / 1g | Out of stock | 8-10 business days | Inquiry |
- Product code: starshine_CAS785-17-1
- Purity/Analytical Methods: >99.0%
785-17-1 / 4-oxo-4-(5,6,7,8-tetrahydronaphthalen-2-yl)butanoic acid
Basic Information
CAS
785-17-1
Multi CAS
Yes
Molecular Formula
C14H16O3
Molecular Weight
232.270000
Exact Mass
232.109944
InChI
InChI=1S/C14H16O3/c15-13(7-8-14(16)17)12-6-5-10-3-1-2-4-11(10)9-12/h5-6,9H,1-4,7-8H2,(H,16,17)
InChIKey
KTIOSKUXBNFTFX-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
17
Aromatic heavy atom count
6
Fraction Csp3
0.43
Rotatable bonds
4
H-bond acceptors
2
H-bond donors
1
Molar refractivity
64.28
TPSA
54.37
LogP / Solubility
WLOGP
2.61
MLOGP
2.3
XLogP3
2.4
Consensus LogP
2.44
Log S (ESOL)
-2.92
Class (ESOL)
Moderately soluble
Log S (Ali)
-3.35
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-3.82
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)
-2.28
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Leadlikeness
No
Synthetic Accessibility
1.5
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