CAS RN: 99614-14-9
N-Desmethylondansetron
Product Availability
Choose a grade to view its available package options.
1 package records1 with current stock1 grade group
| Batch No. | Package | Availability | Warehouse | Inquiry |
|---|---|---|---|---|
| Batchno.20260601 | 100mg / 250mg / 1g | Confirm by inquiry | Shanghai | Inquiry |
- Product code: starshine_CAS99614-14-9
- Purity/Analytical Methods: >99.0%
99614-14-9 / 3-[(2-methylimidazol-1-yl)methyl]-1,2,3,9-tetrahydrocarbazol-4-one
Basic Information
CAS
99614-14-9
Multi CAS
No
Molecular Formula
C17H17N3O
Molecular Weight
279.340000
Exact Mass
279.137162
InChI
InChI=1S/C17H17N3O/c1-11-18-8-9-20(11)10-12-6-7-15-16(17(12)21)13-4-2-3-5-14(13)19-15/h2-5,8-9,12,19H,6-7,10H2,1H3
InChIKey
NTOYQHBABVCYMC-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
21
Aromatic heavy atom count
14
Fraction Csp3
0.29
Rotatable bonds
2
H-bond acceptors
3
H-bond donors
1
Molar refractivity
81.4
TPSA
50.68
LogP / Solubility
WLOGP
3.12
MLOGP
2.75
XLogP3
2.3
Consensus LogP
2.72
Log S (ESOL)
-3.9
Class (ESOL)
Poorly soluble
Log S (Ali)
-4.1
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-4.3
Class (SILICOS-IT)
Slightly soluble
ADME
GI absorption
High
BBB permeant
Yes
P-gp substrate
No
CYP1A2 inhibitor
Yes
CYP2C19 inhibitor
Yes
CYP2C9 inhibitor
No
CYP2D6 inhibitor
No
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-2.21
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
Yes
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Leadlikeness
Yes
Synthetic Accessibility
3.5
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