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
Structure
3D MOL 2D MOL
#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]
Molecular Interaction Atlas (MIA) Jump to Detail Molecular Interaction Atlas of This Drug

References

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