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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)
Molecule Features
Natural Product: No | Oral: No | Chemical Probe: No | Parenteral: No |
Molecule Type: Small molecule | Topical: No | First In Class: No | Black Box: No |
Chirality: No | Availability: No | Prodrug: No |
Drug Indications
MESH ID | MESH Heading | EFO IDs | EFO Terms | Max Phase for Indication | References |
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Mechanisms of Action
Mechanism of Action | Action Type | target ID | Target Name | Target Type | Target Organism | Binding Site Name | References |
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Properties
Molecular Weight: 224.26 | Molecular Weight (Monoisotopic): 224.1049 | AlogP: 2.27 | #Rotatable Bonds: 4 |
Polar Surface Area: 44.76 | Molecular Species: NEUTRAL | HBA: 4 | HBD: 0 |
#RO5 Violations: 0 | HBA (Lipinski): 4 | HBD (Lipinski): 0 | #RO5 Violations (Lipinski): 0 |
CX Acidic pKa: | CX Basic pKa: | CX LogP: 2.43 | CX LogD: 2.43 |
Aromatic Rings: 1 | Heavy Atoms: 16 | QED Weighted: 0.74 | Np 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] |