CAS RN: 1276602-33-5
N-Acetyl Tizanidine-d4, BR
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.20251102 | 50mg | Out of stock | 15 business days | Inquiry |
- Product code: LINN874368
1276602-33-5 / 1-[2-[(5-chloro-2,1,3-benzothiadiazol-4-yl)amino]-4,4,5,5-tetradeuterioimidazol-1-yl]ethanone
Basic Information
CAS
1276602-33-5
Multi CAS
No
Molecular Formula
C11H10ClN5OS
Molecular Weight
299.770000
Exact Mass
299.054566
SMILES
[2H]C1(C(N(C(=N1)NC2=C(C=CC3=NSN=C32)Cl)C(=O)C)([2H])[2H])[2H]
InChI
InChI=1S/C11H10ClN5OS/c1-6(18)17-5-4-13-11(17)14-9-7(12)2-3-8-10(9)16-19-15-8/h2-3H,4-5H2,1H3,(H,13,14)/i4D2,5D2
InChIKey
NBGDKTHDTLEUQJ-CQOLUAMGSA-N
Computed Properties
Structural Parameters
Heavy atom count
19
Aromatic heavy atom count
9
Fraction Csp3
0.27
Rotatable bonds
1
H-bond acceptors
6
H-bond donors
1
Molar refractivity
75.74
TPSA
70.48
LogP / Solubility
WLOGP
1.97
MLOGP
1.75
XLogP3
1.6
Consensus LogP
1.77
Log S (ESOL)
-3.2
Class (ESOL)
Poorly soluble
Log S (Ali)
-3.41
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-3.34
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)
-3.12
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Leadlikeness
Yes
Synthetic Accessibility
1.5
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