ISOPROPYL 2,4-DIMETHOXYBENZOATE

ID: ALA2252129

Max Phase: Preclinical

Molecular Formula: C12H16O4

Molecular Weight: 224.26

Molecule Type: Small molecule

Associated Items:

Representations

Canonical SMILES:  COc1ccc(C(=O)OC(C)C)c(OC)c1

Standard InChI:  InChI=1S/C12H16O4/c1-8(2)16-12(13)10-6-5-9(14-3)7-11(10)15-4/h5-8H,1-4H3

Standard InChI Key:  NOBPMUFZCQLKNR-UHFFFAOYSA-N

Associated Targets(non-human)

Hylobius abietis 106 Activities

Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID

Molecule Features

Natural Product: NoOral: 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

Properties

Molecular Weight: 224.26Molecular Weight (Monoisotopic): 224.1049AlogP: 2.27#Rotatable Bonds: 4
Polar Surface Area: 44.76Molecular Species: NEUTRALHBA: 4HBD: 0
#RO5 Violations: 0HBA (Lipinski): 4HBD (Lipinski): 0#RO5 Violations (Lipinski): 0
CX Acidic pKa: CX Basic pKa: CX LogP: 2.43CX LogD: 2.43
Aromatic Rings: 1Heavy Atoms: 16QED Weighted: 0.74Np Likeness Score: -0.55

References

1. Sunnerheim K, Nordqvist A, Nordlander G, Borg-Karlson AK, Unelius CR, Bohman B, Nordenhem H, Hellqvist C, Karlén A..  (2007)  Quantitative structure-activity relationships of pine weevil antifeedants, a multivariate approach.,  55  (23): [PMID:17927202] [10.1021/jf070014p]

Source