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CUMENE HYDROPEROXIDE ID: ALA1518369
Max Phase: Preclinical
Molecular Formula: C9H12O2
Molecular Weight: 152.19
Molecule Type: Small molecule
Associated Items:
Representations Synonyms (1): Cumene HydroperoxideSynonyms from Alternative Forms(1):
Canonical SMILES: CC(C)(OO)c1ccccc1
Standard InChI: InChI=1S/C9H12O2/c1-9(2,11-10)8-6-4-3-5-7-8/h3-7,10H,1-2H3
Standard InChI Key: YQHLDYVWEZKEOX-UHFFFAOYSA-N
Associated Targets(Human) Associated Targets(non-human) Molecule Features Natural Product: YesOral: NoChemical Probe: NoParenteral: NoMolecule Type: Small moleculeTopical: NoFirst In Class: NoBlack Box: NoChirality: NoAvailability: NoProdrug: No
Drug Indications MESH ID MESH Heading EFO IDs EFO Terms Max Phase for Indication References
Mechanisms of Action Mechanism of Action Action Type target ID Target Name Target Type Target Organism Binding Site Name References
Properties Molecular Weight: 152.19Molecular Weight (Monoisotopic): 152.0837AlogP: 2.41#Rotatable Bonds: 2Polar Surface Area: 29.46Molecular Species: NEUTRALHBA: 2HBD: 1#RO5 Violations: 0HBA (Lipinski): 2HBD (Lipinski): 1#RO5 Violations (Lipinski): 0CX Acidic pKa: 11.70CX Basic pKa: CX LogP: 2.35CX LogD: 2.35Aromatic Rings: 1Heavy Atoms: 11QED Weighted: 0.52Np Likeness Score: 0.76
References 1. PubChem BioAssay data set, 2. (2008) Casarett and Doull's Toxicology The Basic Science of Poisons, 7th edition, 3. PubChem BioAssay data set, 4. Fontana E, Dansette PM, Poli SM.. (2005) Cytochrome p450 enzymes mechanism based inhibitors: common sub-structures and reactivity., 6 (1): [PMID:16248836 ] [10.2174/138920005774330639 ] 5. Tripathi S, Chan MH, Chen C.. (2012) An expedient synthesis of honokiol and its analogues as potential neuropreventive agents., 22 (1): [PMID:22142539 ] [10.1016/j.bmcl.2011.11.030 ] 6. PubChem BioAssay data set,
