2-(methylsulfonimidoyl)-2-methylimino-2-oxoacetic acid

CAS No.：

Cat. No.: SC251030

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Product Name :2-(methylsulfonimidoyl)-2-methylimino-2-oxoacetic acid

Cat. No.: :SC251030

Purity / Specification :—

CAS No. :1700663-41-7

MDL No. :—

Molecular Formula :C₈H₉NO₃S

LogP :2.70

Molecular Weight :199.22

TPSA :71.6

Category :Building Blocks

HSN Code :—

SMILES Code :CS(=N)(=O)c1ccc(C(=O)O)cc1

Melting Point :—

InChI Key : :UDPMVJKKFIJWAN-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✓ 199.2 Da

LogP ≤ 5✓ 2.70

HBD ≤ 5✓ 2

HBA ≤ 10✓ 6

Max 1 violation allowed for oral bioavailability.

Drug-likeness Score

73/100

Good drug-like profile

Predicted LogP

2.70log units

Optimal range (0–3)

CNS Permeability

Clark model · J Pharm Sci, 1999

CNS± borderline

TPSA 71.6Å² · 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.