2-bromo-2-methyl-3-(1-methylcyclopropylidene)butanal
CAS No.：
Cat. No.: SC251653
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Product Name :2-bromo-2-methyl-3-(1-methylcyclopropylidene)butanal
Cat. No.: :SC251653
Purity / Specification :—
CAS No. :1823888-80-7
MDL No. :—
Molecular Formula :C8H8BrNO
LogP :2.27
Molecular Weight :214.06
TPSA :30.0
Category :Drug Discovery
HSN Code :—
SMILES Code :Cc1nc(C)c(C=O)cc1Br
Melting Point :—
InChI Key : :BCCADQUYPCZOMX-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✓ 214.1 Da
LogP ≤ 5✓ 2.27
HBD ≤ 5✓ 0
HBA ≤ 10✓ 2
Max 1 violation allowed for oral bioavailability.
Drug-likeness Score
i76/100
Good drug-like profile
Predicted LogP
i2.27log units
Optimal range (0–3)
CNS Permeability
iClark model · J Pharm Sci, 1999
CNS+ likely
TPSA 30.0Ų · 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.