The store will not work correctly when cookies are disabled.
JavaScript seems to be disabled in your browser. For the best experience on our site, be sure to turn on Javascript in your browser.
tert-Butyl 1-methyl-2-propynyl Ether ID: ALA1908229
Chembl Id: CHEMBL1908229
Cas Number: 26826-40-4
PubChem CID: 4418415
Max Phase: Preclinical
Molecular Formula: C8H14O
Molecular Weight: 126.20
Molecule Type: Small molecule
Associated Items:
Names and Identifiers Canonical SMILES: C#CC(C)OC(C)(C)C
Standard InChI: InChI=1S/C8H14O/c1-6-7(2)9-8(3,4)5/h1,7H,2-5H3
Standard InChI Key: FIQFHOBKZSUGLM-UHFFFAOYSA-N
Associated Targets(non-human) Molecule Features Natural Product: NoOral: 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
Calculated Properties Molecular Weight: 126.20Molecular Weight (Monoisotopic): 126.1045AlogP: 1.82#Rotatable Bonds: 1Polar Surface Area: 9.23Molecular Species: NEUTRALHBA: 1HBD: ┄#RO5 Violations: ┄HBA (Lipinski): 1HBD (Lipinski): ┄#RO5 Violations (Lipinski): ┄CX Acidic pKa: ┄CX Basic pKa: ┄CX LogP: 1.82CX LogD: 1.82Aromatic Rings: ┄Heavy Atoms: 9QED Weighted: 0.49Np Likeness Score: 0.29
References 1. 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 ]