(1S)-3-(methylamino)-1-thiophen-2-ylpropan-1-ol

CAS No.：

Cat. No.: SC251528

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Product Name :(1S)-3-(methylamino)-1-thiophen-2-ylpropan-1-ol

Cat. No.: :SC251528

Purity / Specification :—

CAS No. :116539-55-0

MDL No. :—

Molecular Formula :C₈H₁₃NOS

LogP :0.70

Molecular Weight :171.26

TPSA :60.5

Category :API Impurities

HSN Code :—

SMILES Code :CNCC[C@H](O)c1cccs1

Melting Point :—

InChI Key : :YEJVVFOJMOHFRL-ZETCQYMHSA-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✓ 171.3 Da

LogP ≤ 5✓ 0.70

HBD ≤ 5✓ 2

HBA ≤ 10✓ 3

Max 1 violation allowed for oral bioavailability.

Drug-likeness Score

65/100

Moderate — typical building block

Predicted LogP

0.70log units

Optimal range (0–3)

CNS Permeability

Clark model · J Pharm Sci, 1999

CNS± borderline

TPSA 60.5Å² · 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.