heptyl formate

ID: ALA2270392

Chembl Id: CHEMBL2270392

Cas Number: 112-23-2

PubChem CID: 8169

Max Phase: Preclinical

Molecular Formula: C8H16O2

Molecular Weight: 144.21

Molecule Type: Small molecule

Associated Items:

Names and Identifiers

Canonical SMILES:  CCCCCCCOC=O

Standard InChI:  InChI=1S/C8H16O2/c1-2-3-4-5-6-7-10-8-9/h8H,2-7H2,1H3

Standard InChI Key:  XEAMDSXSXYAICO-UHFFFAOYSA-N

Alternative Forms

  1. Parent:

    ALA2270392

    HEPTYL FORMATE

Associated Targets(non-human)

Drosophila melanogaster (359 Activities)
Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID

Molecule Features

Natural Product: YesOral: NoChemical Probe: NoParenteral: No
Molecule Type: Small moleculeTopical: NoFirst In Class: NoBlack Box: No
Chirality: NoAvailability: NoProdrug: No

Drug Indications

MESH IDMESH Heading EFO IDsEFO TermsMax Phase for IndicationReferences

Mechanisms of Action

Mechanism of ActionAction Typetarget IDTarget NameTarget TypeTarget OrganismBinding Site NameReferences

Calculated Properties

Molecular Weight: 144.21Molecular Weight (Monoisotopic): 144.1150AlogP: 2.13#Rotatable Bonds: 7
Polar Surface Area: 26.30Molecular Species: HBA: 2HBD:
#RO5 Violations: HBA (Lipinski): 2HBD (Lipinski): #RO5 Violations (Lipinski):
CX Acidic pKa: CX Basic pKa: CX LogP: 2.53CX LogD: 2.53
Aromatic Rings: Heavy Atoms: 10QED Weighted: 0.40Np Likeness Score: 0.79

References

1. Song C, Scharf ME..  (2009)  Mitochondrial impacts of insecticidal formate esters in insecticide-resistant and insecticide-susceptible Drosophila melanogaster.,  65  (6): [PMID:19278021] [10.1002/ps.1747]

Source