![CAS 122852-43-1 2,3,4,5-Tetrahydro-5-methyl-2-[(5-methyl-1H-imidazol-4-yl)methyl]- 1H-pyrido[4,3-b]indol-1-one (2Z)-2-butenedioate molecular structure](https://starshinechemical.com/wp-content/uploads/2023/05/122852-43-1.gif)
CAS RN: 122852-43-1
2,3,4,5-Tetrahydro-5-methyl-2-[(5-methyl-1H-imidazol-4-yl)methyl]- 1H-pyrido[4,3-b]indol-1-one (2Z)-2-butenedioate
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.20260429 | 10mg | Out of stock | 5-7 business days | Inquiry |
- Product code: starshine_CAS122852-43-1
- Purity/Analytical Methods: >99.0%
122852-43-1 / (Z)-but-2-enedioic acid;5-methyl-2-[(5-methyl-1H-imidazol-4-yl)methyl]-3,4-dihydropyrido[4,3-b]indol-1-one
Basic Information
CAS
122852-43-1
Multi CAS
No
Molecular Formula
C21H22N4O5
Molecular Weight
410.400000
Exact Mass
410.159020
SMILES
CC1=C(N=CN1)CN2CCC3=C(C2=O)C4=CC=CC=C4N3C.C(=C\C(=O)O)\C(=O)O
InChI
InChI=1S/C17H18N4O.C4H4O4/c1-11-13(19-10-18-11)9-21-8-7-15-16(17(21)22)12-5-3-4-6-14(12)20(15)2;5-3(6)1-2-4(7)8/h3-6,10H,7-9H2,1-2H3,(H,18,19);1-2H,(H,5,6)(H,7,8)/b;2-1-
InChIKey
XCPGTDZMQXRLAW-BTJKTKAUSA-N
Computed Properties
Structural Parameters
Heavy atom count
30
Aromatic heavy atom count
14
Fraction Csp3
0.24
Rotatable bonds
4
H-bond acceptors
5
H-bond donors
3
Molar refractivity
109.1
TPSA
128.52
LogP / Solubility
WLOGP
2.12
MLOGP
1.89
XLogP3
2.12
Consensus LogP
2.04
Log S (ESOL)
-3.8
Class (ESOL)
Poorly soluble
Log S (Ali)
-4.46
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-4.57
Class (SILICOS-IT)
Slightly soluble
ADME
GI absorption
High
BBB permeant
No
P-gp substrate
Yes
CYP1A2 inhibitor
Yes
CYP2C19 inhibitor
Yes
CYP2C9 inhibitor
No
CYP2D6 inhibitor
Yes
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-3.72
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
Yes
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Brenk alerts
1
Leadlikeness
No
Synthetic Accessibility
3
Customers Also Viewed
-
![CAS 122852-75-9 2,3,4,5-Tetrahydro-5-methyl-1H-pyrido[4,3-b]indol-1-one molecular structure](data:image/svg+xml,%3Csvg%20xmlns='http://www.w3.org/2000/svg'%20viewBox='0%200%200%200'%3E%3C/svg%3E)
2,3,4,5-Tetrahydro-5-methyl-1H-pyrido[4,3-b]indol-1-one
- CAS RN: 122852-75-9
- Product Code: starshine_CAS122852-75-9
- Purity/Analytical method: >99.0%
-
-
3-aminoquinolin-7-ol
- CAS RN: 122855-38-3
- Product Code: starshine_CAS122855-38-3
- Purity/Analytical method: >99.0%
-
Panaxyne
- CAS RN: 122855-49-6
- Product Code: starshine_CAS122855-49-6
- Purity/Analytical method: >99.0%
-
N-succinimidyl 3-(trimethylstannyl)benzoate
- CAS RN: 122856-01-3
- Product Code: starshine_CAS122856-01-3
- Purity/Analytical method: >99.0%
-
![CAS 122852-75-9 2,3,4,5-Tetrahydro-5-methyl-1H-pyrido[4,3-b]indol-1-one molecular structure](https://starshinechemical.com/wp-content/uploads/2023/05/122852-75-9.gif)
