1-(aminomethyl)cyclohexan-1-ol

CAS No.：

Cat. No.: SC251382

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Product Name :1-(aminomethyl)cyclohexan-1-ol

Cat. No.: :SC251382

Purity / Specification :—

CAS No. :4000-72-0

MDL No. :—

Molecular Formula :C₇H₁₅NO

LogP :0.20

Molecular Weight :129.20

TPSA :46.3

Category :Building Blocks

HSN Code :—

SMILES Code :NCC1(O)CCCCC1

Melting Point :—

InChI Key : :XUSXTHMTOSFZII-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✓ 129.2 Da

LogP ≤ 5✓ 0.20

HBD ≤ 5✓ 2

HBA ≤ 10✓ 2

Max 1 violation allowed for oral bioavailability.

Drug-likeness Score

54/100

Fragment / low drug-likeness

Predicted LogP

0.20log units

Optimal range (0–3)

CNS Permeability

Clark model · J Pharm Sci, 1999

CNS+ likely

TPSA 46.3Å² · 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.