CAS RN: 2108631-19-0
MS023 (hydrochloride)
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.20250602 | 10mg | Out of stock | 5-7 business days | Inquiry |
- Product code: starshine_CAS2108631-19-0
- Purity/Analytical Methods: >99.0%
2108631-19-0 / N'-methyl-N'-[[4-(4-propan-2-yloxyphenyl)-1H-pyrrol-3-yl]methyl]ethane-1,2-diamine;trihydrochloride
Basic Information
CAS
2108631-19-0
Multi CAS
No
Molecular Formula
C17H28Cl3N3O
Molecular Weight
396.800000
Exact Mass
395.129796
SMILES
CC(C)OC1=CC=C(C=C1)C2=CNC=C2CN(C)CCN.Cl.Cl.Cl
InChI
InChI=1S/C17H25N3O.3ClH/c1-13(2)21-16-6-4-14(5-7-16)17-11-19-10-15(17)12-20(3)9-8-18;;;/h4-7,10-11,13,19H,8-9,12,18H2,1-3H3;3*1H
InChIKey
VEUUSCXROKBMMJ-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
24
Aromatic heavy atom count
11
Fraction Csp3
0.41
Rotatable bonds
7
H-bond acceptors
3
H-bond donors
2
Molar refractivity
109.13
TPSA
54.28
LogP / Solubility
WLOGP
4.12
MLOGP
3.65
XLogP3
4.12
Consensus LogP
3.96
Log S (ESOL)
-4.78
Class (ESOL)
Slightly soluble
Log S (Ali)
-5.79
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-6.5
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
Yes
Log Kp (skin permeation)
-2.21
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
Yes
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Leadlikeness
No
Synthetic Accessibility
2.5
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