![CAS 451462-58-1 (S)-(+)-2-METHYL-1-[(4-METHYL-5-ISOQUINOLYNYL)SULFONYL]HOMOPIPERAZINE molecular structure](https://starshinechemical.com/wp-content/uploads/2023/05/451462-58-1.gif)
CAS RN: 451462-58-1
(S)-(+)-2-METHYL-1-[(4-METHYL-5-ISOQUINOLYNYL)SULFONYL]HOMOPIPERAZINE
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.20260203 | 25mg | Out of stock | 8-10 business days | Inquiry |
- Product code: starshine_CAS451462-58-1
- Purity/Analytical Methods: >99.0%
451462-58-1 / 4-methyl-5-[[(2S)-2-methyl-1,4-diazepan-1-yl]sulfonyl]isoquinoline
Basic Information
CAS
451462-58-1
Multi CAS
Yes
Molecular Formula
C16H21N3O2S
Molecular Weight
319.400000
Exact Mass
319.135448
InChI
InChI=1S/C16H21N3O2S/c1-12-9-18-11-14-5-3-6-15(16(12)14)22(20,21)19-8-4-7-17-10-13(19)2/h3,5-6,9,11,13,17H,4,7-8,10H2,1-2H3/t13-/m0/s1
InChIKey
AWDORCFLUJZUQS-ZDUSSCGKSA-N
Computed Properties
Structural Parameters
Heavy atom count
22
Aromatic heavy atom count
10
Fraction Csp3
0.44
Rotatable bonds
2
H-bond acceptors
4
H-bond donors
1
Molar refractivity
87.32
TPSA
62.3
LogP / Solubility
WLOGP
1.92
MLOGP
1.7
XLogP3
1.7
Consensus LogP
1.77
Log S (ESOL)
-3.23
Class (ESOL)
Poorly soluble
Log S (Ali)
-3.56
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-3.57
Class (SILICOS-IT)
Poorly soluble
ADME
GI absorption
High
BBB permeant
Yes
P-gp substrate
No
CYP1A2 inhibitor
Yes
CYP2C19 inhibitor
No
CYP2C9 inhibitor
No
CYP2D6 inhibitor
Yes
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-3.31
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
Yes
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Leadlikeness
Yes
Synthetic Accessibility
3
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