2-bromo-2'-hydroxy-2'-methylidynespiro[bicyclo[2.1.0]pentane-3,1'-cyclopropane]-1-carbonitrile

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Cat. No.: SC18041

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Product Name :2-bromo-2'-hydroxy-2'-methylidynespiro[bicyclo[2.1.0]pentane-3,1'-cyclopropane]-1-carbonitrile

Cat. No.: :SC18041

Purity / Specification :—

CAS No. :—

MDL No. :—

Molecular Formula :C₁₁H₆BrNO

LogP :3.18

Molecular Weight :248.08

TPSA :44.0

Category :Building Block

HSN Code :—

SMILES Code :N#Cc1ccc2c(O)ccc(Br)c2c1

Melting Point :—

InChI Key : :QGTQNZDGLSJBAU-UHFFFAOYSA-N

Boiling Point :No data available

Application Note

AI Generated

Generated by AI. Verify before use in regulatory documents.

Lipinski & ADMET Properties

Computational estimate

Lipinski Rule of 5

✓ PASS

MW ≤ 500 Da✓ 248.1 Da

LogP ≤ 5✓ 3.18

HBD ≤ 5✓ 1

HBA ≤ 10✓ 2

Max 1 violation allowed for oral bioavailability.

Drug-likeness Score

81/100

Good drug-like profile

Predicted LogP

3.18log units

Lipophilic

CNS Permeability

Clark model · J Pharm Sci, 1999

CNS+ likely

TPSA 44.0Å² · 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.