CAS RN: 219311-44-1
Dabuzalgron
Product Availability
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1 package records1 with current stock1 grade group
| Batch No. | Package | Availability | Warehouse | Inquiry |
|---|---|---|---|---|
| Batchno.20260124 | 25mg | In stock | Shanghai | Inquiry |
- Product code: starshine_CAS219311-44-1
- Purity/Analytical Methods: >99.0%
219311-44-1 / N-[6-chloro-3-(4,5-dihydro-1H-imidazol-2-ylmethoxy)-2-methylphenyl]methanesulfonamide
Basic Information
CAS
219311-44-1
Multi CAS
No
Molecular Formula
C12H16ClN3O3S
Molecular Weight
317.790000
Exact Mass
317.060090
SMILES
CC1=C(C=CC(=C1NS(=O)(=O)C)Cl)OCC2=NCCN2
InChI
InChI=1S/C12H16ClN3O3S/c1-8-10(19-7-11-14-5-6-15-11)4-3-9(13)12(8)16-20(2,17)18/h3-4,16H,5-7H2,1-2H3,(H,14,15)
InChIKey
FOYWMEJSRSBQGB-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
20
Aromatic heavy atom count
6
Fraction Csp3
0.42
Rotatable bonds
5
H-bond acceptors
5
H-bond donors
2
Molar refractivity
80.46
TPSA
79.79
LogP / Solubility
WLOGP
1.4
MLOGP
1.25
XLogP3
0.9
Consensus LogP
1.18
Log S (ESOL)
-2.58
Class (ESOL)
Moderately soluble
Log S (Ali)
-3.18
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-3.49
Class (SILICOS-IT)
Poorly soluble
ADME
GI absorption
High
BBB permeant
No
P-gp substrate
No
CYP1A2 inhibitor
No
CYP2C19 inhibitor
No
CYP2C9 inhibitor
No
CYP2D6 inhibitor
Yes
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-3.66
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
Yes
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Leadlikeness
Yes
Synthetic Accessibility
1.5
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