ID: ALA2253387
Chembl Id: CHEMBL2253387
PubChem CID: 76308322
Max Phase: Preclinical
Molecular Formula: C12H22O
Molecular Weight: 182.31
Molecule Type: Small molecule
Associated Items:
Canonical SMILES: C[C@@H]1[C@@H](O)CC[C@]2(C)CCCC[C@@H]12
Standard InChI: InChI=1S/C12H22O/c1-9-10-5-3-4-7-12(10,2)8-6-11(9)13/h9-11,13H,3-8H2,1-2H3/t9-,10-,11-,12-/m0/s1
Standard InChI Key: BRWPYGYOJJCLAB-BJDJZHNGSA-N
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| 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 |
| MESH ID | MESH Heading | EFO IDs | EFO Terms | Max Phase for Indication | References |
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| Mechanism of Action | Action Type | target ID | Target Name | Target Type | Target Organism | Binding Site Name | References |
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| Molecular Weight: 182.31 | Molecular Weight (Monoisotopic): 182.1671 | AlogP: 2.97 | #Rotatable Bonds: 0 |
| Polar Surface Area: 20.23 | Molecular Species: NEUTRAL | HBA: 1 | HBD: 1 |
| #RO5 Violations: 0 | HBA (Lipinski): 1 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: | CX Basic pKa: | CX LogP: 2.95 | CX LogD: 2.95 |
| Aromatic Rings: 0 | Heavy Atoms: 13 | QED Weighted: 0.61 | Np Likeness Score: 2.66 |
| 1. Taton M, Benveniste P, Rahier A.. (1989) Microsomal delta 8,14-sterol delta 14-reductase in higher plants. Characterization and inhibition by analogues of a presumptive carbocationic intermediate of the reduction reaction., 185 (3): [PMID:2591378] [10.1111/j.1432-1033.1989.tb15156.x] |
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