CAS RN: 109376-83-2
ML-7HYDROCHLORIDE
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.20260107 | 1mg | Out of stock | 30 business days | Inquiry |
- Product code: starshine_CAS109376-83-2
- Purity/Analytical Methods: >99.0%
109376-83-2 / 1-(5-iodonaphthalen-1-yl)sulfonyl-1,4-diazepane
RefChem:913479 | 5-iodonaphthalene-1-sulfonyl homopiperazine | ML-7
Basic Information
CAS
109376-83-2
Multi CAS
Yes
Molecular Formula
C15H17IN2O2S
Molecular Weight
416.300000
Exact Mass
416.005550
SMILES
C1CNCCN(C1)S(=O)(=O)C2=CC=CC3=C2C=CC=C3I
InChI
InChI=1S/C15H17IN2O2S/c16-14-6-1-5-13-12(14)4-2-7-15(13)21(19,20)18-10-3-8-17-9-11-18/h1-2,4-7,17H,3,8-11H2
InChIKey
GEHJIACZUFWBTK-UHFFFAOYSA-N
Synonyms
RefChem:913479
5-iodonaphthalene-1-sulfonyl homopiperazine
ML-7
ML 7
1-((5-iodonaphthalen-1-yl)sulfonyl)-1,4-diazepane
Computed Properties
Structural Parameters
Heavy atom count
21
Aromatic heavy atom count
10
Fraction Csp3
0.33
Rotatable bonds
2
H-bond acceptors
3
H-bond donors
1
Molar refractivity
92.91
TPSA
49.41
LogP / Solubility
WLOGP
2.43
MLOGP
2.16
XLogP3
2.7
Consensus LogP
2.43
Log S (ESOL)
-4.17
Class (ESOL)
Slightly soluble
Log S (Ali)
-4.73
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-4.62
Class (SILICOS-IT)
Slightly soluble
ADME
GI absorption
High
BBB permeant
Yes
P-gp substrate
No
CYP1A2 inhibitor
Yes
CYP2C19 inhibitor
Yes
CYP2C9 inhibitor
Yes
CYP2D6 inhibitor
Yes
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-3.54
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
2.5
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