12-chloro-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9,11-tetraene
CAS No.：
Cat. No.: SC25882
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Product Name :12-chloro-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9,11-tetraene
Cat. No.: :SC25882
Purity / Specification :—
CAS No. :300816-22-2
MDL No. :MFCD0057240
Molecular Formula :C9H7ClN2S
LogP :3.20
Molecular Weight :210.68
TPSA :54.0
Category :Building Blocks
HSN Code :—
SMILES Code :C1CC2=C(C1)SC3=C2C(=NC=N3)Cl
Melting Point :—
InChI Key : :JKXJMJPJOYMQSK-UHFFFAOYSA-N
Boiling Point :No data available
Application Note
AI GeneratedGenerated by AI. Verify before use in regulatory documents.
Lipinski & ADMET Properties
Computational estimateLipinski Rule of 5
iMW ≤ 500 Da✓ 210.7 Da
LogP ≤ 5✓ 3.20
HBD ≤ 5✓ 0
HBA ≤ 10✓ 3
Max 1 violation allowed for oral bioavailability.
Drug-likeness Score
i79/100
Good drug-like profile
Predicted LogP
i3.20log units
Lipophilic
CNS Permeability
iClark model · J Pharm Sci, 1999
CNS+ likely
TPSA 54.0Ų · Threshold: <60 CNS+ · 60–90 CNS± · >90 CNS−
Requires experimental confirmation.
⚠ These are computational estimates based on Lipinski & Veber physicochemical rules. They are not validated ADMET predictions and must not be used for clinical, regulatory, or safety decisions. For research use only.