CAS RN: 58899-27-7
Aripiprazole Metabolite
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.20251106 | 1g | Out of stock | 15 business days | Inquiry |
- Product code: starshine_CAS58899-27-7
- Purity/Analytical Methods: >99.0%
58899-27-7 / 4-[(2-oxo-3,4-dihydro-1H-quinolin-7-yl)oxy]butanoic acid
Basic Information
CAS
58899-27-7
Multi CAS
No
Molecular Formula
C13H15NO4
Molecular Weight
249.260000
Exact Mass
249.100108
InChI
InChI=1S/C13H15NO4/c15-12-6-4-9-3-5-10(8-11(9)14-12)18-7-1-2-13(16)17/h3,5,8H,1-2,4,6-7H2,(H,14,15)(H,16,17)
InChIKey
JLLAHJYNQOJXOM-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
18
Aromatic heavy atom count
6
Fraction Csp3
0.38
Rotatable bonds
5
H-bond acceptors
3
H-bond donors
2
Molar refractivity
65.76
TPSA
75.63
LogP / Solubility
WLOGP
1.81
MLOGP
1.6
XLogP3
0.9
Consensus LogP
1.44
Log S (ESOL)
-2.45
Class (ESOL)
Moderately soluble
Log S (Ali)
-2.91
Class (Ali)
Moderately soluble
Log S (SILICOS-IT)
-3.39
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)
-2.95
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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