![CAS 1239262-52-2 N-Hydroxy-4-[(1,2,3,4-tetrahydro-2-methyl-5H-pyrido[4,3-b]indol-5-yl)methyl]benzamide 2,2,2-Trifluoroacetate molecular structure](https://starshinechemical.com/wp-content/uploads/2023/05/1239262-52-2.gif)
CAS RN: 1239262-52-2
N-Hydroxy-4-[(1,2,3,4-tetrahydro-2-methyl-5H-pyrido[4,3-b]indol-5-yl)methyl]benzamide 2,2,2-Trifluoroacetate
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.20260611 | 5mg / 25mg / 100mg / 250mg | Out of stock | 5-7 business days | Inquiry |
- Product code: starshine_CAS1239262-52-2
- Purity/Analytical Methods: >99.0%
1239262-52-2 / N-hydroxy-4-[(2-methyl-3,4-dihydro-1H-pyrido[4,3-b]indol-5-yl)methyl]benzamide;2,2,2-trifluoroacetic acid
Basic Information
CAS
1239262-52-2
Multi CAS
No
Molecular Formula
C22H22F3N3O4
Molecular Weight
449.400000
Exact Mass
449.156241
SMILES
CN1CCC2=C(C1)C3=CC=CC=C3N2CC4=CC=C(C=C4)C(=O)NO.C(=O)(C(F)(F)F)O
InChI
InChI=1S/C20H21N3O2.C2HF3O2/c1-22-11-10-19-17(13-22)16-4-2-3-5-18(16)23(19)12-14-6-8-15(9-7-14)20(24)21-25;3-2(4,5)1(6)7/h2-9,25H,10-13H2,1H3,(H,21,24);(H,6,7)
InChIKey
AVAOVICSJJIYRZ-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
32
Aromatic heavy atom count
15
Fraction Csp3
0.27
Rotatable bonds
3
H-bond acceptors
5
H-bond donors
3
Molar refractivity
110.46
TPSA
94.8
LogP / Solubility
WLOGP
3.43
MLOGP
3.05
XLogP3
3.43
Consensus LogP
3.3
Log S (ESOL)
-4.94
Class (ESOL)
Slightly soluble
Log S (Ali)
-5.72
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-5.79
Class (SILICOS-IT)
Slightly soluble
ADME
GI absorption
High
BBB permeant
No
P-gp substrate
No
CYP1A2 inhibitor
Yes
CYP2C19 inhibitor
Yes
CYP2C9 inhibitor
No
CYP2D6 inhibitor
Yes
CYP3A4 inhibitor
Yes
Log Kp (skin permeation)
-3.03
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
Yes
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
PAINS alerts
1
Brenk alerts
1
Leadlikeness
No
Synthetic Accessibility
3
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