Details of the Drug

General Information of Drug (ID: DMJ2WD5)

• Drug Name: (1S)-MENTHYL HEXYL PHOSPHONATE GROUP
• Synonyms: (1S)-MENTHYL HEXYL PHOSPHONATE GROUP; AC1L9KBO; DB08201; hexyl[(1S,2R,5S)-2-isopropyl-5-methylcyclohexyl]oxyphosphinic acid; hexyl-[(1S,2R,5S)-5-methyl-2-propan-2-ylcyclohexyl]oxyphosphinic acid; (1S,2R,5S)-5-methyl-2-(1-methylethyl)cyclohexyl hydrogen (S)-hexylphosphonate

Indication

Disease Entry	ICD 11	Status	REF
Discovery agent	N.A.	Investigative	[1]

• Drug Type: Small molecular drug
• #Ro5 Violations (Lipinski): 0:
  Molecular Weight (mw); 304.4
  Logarithm of the Partition Coefficient (xlogp); 4.7
  Rotatable Bond Count (rotbonds); 8
  Hydrogen Bond Donor Count (hbonddonor); 1
  Hydrogen Bond Acceptor Count (hbondacc); 3
• Chemical Identifiers:
  Formula: C16H33O3P
  IUPAC Name: hexyl-[(1S,2R,5S)-5-methyl-2-propan-2-ylcyclohexyl]oxyphosphinic acid
  Canonical SMILES: CCCCCCP(=O)(O)O[C@H]1C[C@H](CC[C@@H]1C(C)C)C
  InChI: InChI=1S/C16H33O3P/c1-5-6-7-8-11-20(17,18)19-16-12-14(4)9-10-15(16)13(2)3/h13-16H,5-12H2,1-4H3,(H,17,18)/t14-,15+,16-/m0/s1
  InChIKey: WAVIZOVSJOXCKT-XHSDSOJGSA-N
• Cross-matching ID:
  PubChem CID: 446981
  DrugBank ID: DB08201
  TTD ID: D09DQV

Molecular Interaction Atlas of This Drug

Drug Therapeutic Target (DTT)

DTT Name	DTT ID	UniProt ID	MOA	REF
Cholinesterase (BCHE)	TTEB0GD	CHLE_HUMAN	Inhibitor	[1]

References

• [1] The Protein Data Bank. Nucleic Acids Res. 2000 Jan 1;28(1):235-42.