3-chloro-2-[ethenyl]-2-[ethylidene]cyclopropylidene]propan-1-ol
CAS No.：
Cat. No.: SC251360
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Product Name :3-chloro-2-[ethenyl]-2-[ethylidene]cyclopropylidene]propan-1-ol
Cat. No.: :SC251360
Purity / Specification :—
CAS No. :219764-24-6
MDL No. :—
Molecular Formula :C9H9ClO
LogP :2.48
Molecular Weight :168.62
TPSA :20.2
Category :CRO / Contract Research
HSN Code :—
SMILES Code :C=Cc1ccc(CO)c(Cl)c1
Melting Point :—
InChI Key : :KWPLBPTVFJAQAW-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✓ 168.6 Da
LogP ≤ 5✓ 2.48
HBD ≤ 5✓ 1
HBA ≤ 10✓ 1
Max 1 violation allowed for oral bioavailability.
Drug-likeness Score
i63/100
Moderate — typical building block
Predicted LogP
i2.48log units
Optimal range (0–3)
CNS Permeability
iClark model · J Pharm Sci, 1999
CNS+ likely
TPSA 20.2Ų · 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.