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SID50105902 ID: ALA1559663
Chembl Id: CHEMBL1559663
PubChem CID: 11957469
Max Phase: Preclinical
Molecular Formula: C16H24O4
Molecular Weight: 280.36
Molecule Type: Small molecule
Associated Items:
Names and Identifiers Canonical SMILES: C[C@H]1CCC/C=C/C2C[C@H](O)C[C@@]2(O)C/C=C/C(=O)O1
Standard InChI: InChI=1S/C16H24O4/c1-12-6-3-2-4-7-13-10-14(17)11-16(13,19)9-5-8-15(18)20-12/h4-5,7-8,12-14,17,19H,2-3,6,9-11H2,1H3/b7-4+,8-5+/t12-,13?,14-,16-/m0/s1
Standard InChI Key: YARPKTMEHCQHGA-JPXKWFFHSA-N
Associated Targets(Human) 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: 280.36Molecular Weight (Monoisotopic): 280.1675AlogP: 2.11#Rotatable Bonds: ┄Polar Surface Area: 66.76Molecular Species: NEUTRALHBA: 4HBD: 2#RO5 Violations: ┄HBA (Lipinski): 4HBD (Lipinski): 2#RO5 Violations (Lipinski): ┄CX Acidic pKa: ┄CX Basic pKa: ┄CX LogP: 1.85CX LogD: 1.85Aromatic Rings: ┄Heavy Atoms: 20QED Weighted: 0.53Np Likeness Score: 3.00
References 1. PubChem BioAssay data set, 2. PubChem BioAssay data set, 3. PubChem BioAssay data set,
