3,5-dichloro-4-hydroxybenzonitrile
CAS No.：
Cat. No.: SC251199
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Product Name :3,5-dichloro-4-hydroxybenzonitrile
Cat. No.: :SC251199
Purity / Specification :—
CAS No. :1891-95-8
MDL No. :MFCD00002177
Molecular Formula :C7H3Cl2NO
LogP :2.80
Molecular Weight :188.01
TPSA :44.0
Category :CRO / Contract Research
HSN Code :—
SMILES Code :C1=C(C=C(C(=C1Cl)O)Cl)C#N
Melting Point :—
InChI Key : :YRSSHOVRSMQULE-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✓ 188.0 Da
LogP ≤ 5✓ 2.80
HBD ≤ 5✓ 1
HBA ≤ 10✓ 2
Max 1 violation allowed for oral bioavailability.
Drug-likeness Score
i73/100
Good drug-like profile
Predicted LogP
i2.80log units
Optimal range (0–3)
CNS Permeability
iClark model · J Pharm Sci, 1999
CNS+ likely
TPSA 44.0Ų · 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.