CAS RN: 1261289-04-6
O-304
Product Availability
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1 package records1 with current stock1 grade group
| Batch No. | Package | Availability | Warehouse | Inquiry |
|---|---|---|---|---|
| Batchno.20250804 | 5mg / 10mg | Confirm by inquiry | Shandong | Inquiry |
- Product code: starshine_CAS1261289-04-6
- Purity/Analytical Methods: >99.0%
1261289-04-6 / 4-chloro-N-[2-[(4-chlorophenyl)methyl]-3-oxo-1,2,4-thiadiazol-5-yl]benzamide
Basic Information
CAS
1261289-04-6
Multi CAS
No
Molecular Formula
C16H11Cl2N3O2S
Molecular Weight
380.200000
Exact Mass
378.994903
SMILES
C1=CC(=CC=C1CN2C(=O)N=C(S2)NC(=O)C3=CC=C(C=C3)Cl)Cl
InChI
InChI=1S/C16H11Cl2N3O2S/c17-12-5-1-10(2-6-12)9-21-16(23)20-15(24-21)19-14(22)11-3-7-13(18)8-4-11/h1-8H,9H2,(H,19,20,22,23)
InChIKey
WEDWLYRQKUTOAX-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
24
Aromatic heavy atom count
17
Fraction Csp3
0.06
Rotatable bonds
4
H-bond acceptors
5
H-bond donors
1
Molar refractivity
96.33
TPSA
63.99
LogP / Solubility
WLOGP
3.91
MLOGP
3.46
XLogP3
4.1
Consensus LogP
3.82
Log S (ESOL)
-4.92
Class (ESOL)
Slightly soluble
Log S (Ali)
-5.5
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-5.86
Class (SILICOS-IT)
Slightly soluble
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)
-2.26
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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