![CAS 334939-35-4 1-Pentanone, 1-(1,3,4,9-tetrahydro-1-phenyl-2H-pyrido[3,4-b]indol-2-yl)- molecular structure](https://starshinechemical.com/wp-content/uploads/2023/05/334939-35-4.gif)
CAS RN: 334939-35-4
1-Pentanone, 1-(1,3,4,9-tetrahydro-1-phenyl-2H-pyrido[3,4-b]indol-2-yl)-
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.20250308 | 10mg / 25mg | Confirm by inquiry | Shanghai | Inquiry |
- Product code: starshine_CAS334939-35-4
- Purity/Analytical Methods: >99.0%
334939-35-4 / 1-(1-phenyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl)pentan-1-one
Basic Information
CAS
334939-35-4
Multi CAS
No
Molecular Formula
C22H24N2O
Molecular Weight
332.400000
Exact Mass
332.188863
InChI
InChI=1S/C22H24N2O/c1-2-3-13-20(25)24-15-14-18-17-11-7-8-12-19(17)23-21(18)22(24)16-9-5-4-6-10-16/h4-12,22-23H,2-3,13-15H2,1H3
InChIKey
GEFFJNAVYRXZPY-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
25
Aromatic heavy atom count
15
Fraction Csp3
0.32
Rotatable bonds
4
H-bond acceptors
1
H-bond donors
1
Molar refractivity
101.53
TPSA
36.1
LogP / Solubility
WLOGP
4.83
MLOGP
4.27
XLogP3
4.5
Consensus LogP
4.53
Log S (ESOL)
-5.13
Class (ESOL)
Slightly soluble
Log S (Ali)
-5.77
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-6.31
Class (SILICOS-IT)
Insoluble
ADME
GI absorption
High
BBB permeant
No
P-gp substrate
No
CYP1A2 inhibitor
Yes
CYP2C19 inhibitor
Yes
CYP2C9 inhibitor
Yes
CYP2D6 inhibitor
Yes
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-1.32
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
Yes
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
PAINS alerts
1
Leadlikeness
No
Synthetic Accessibility
3.5
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