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ID: ALA501643
Max Phase: Preclinical
Molecular Formula: C15H26O
Molecular Weight: 222.37
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: C=C1CCC[C@H](CO)CC[C@@H]2[C@@H]1CC2(C)C
Standard InChI: InChI=1S/C15H26O/c1-11-5-4-6-12(10-16)7-8-14-13(11)9-15(14,2)3/h12-14,16H,1,4-10H2,2-3H3/t12-,13+,14+/m0/s1
Standard InChI Key: QPKKKWDNDWSIRV-BFHYXJOUSA-N
Associated Targets(non-human)
Molecule Features
| Natural Product: Yes | 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 |
|---|
Mechanisms of Action
| Mechanism of Action | Action Type | target ID | Target Name | Target Type | Target Organism | Binding Site Name | References |
|---|
Properties
| Molecular Weight: 222.37 | Molecular Weight (Monoisotopic): 222.1984 | AlogP: 3.78 | #Rotatable Bonds: 1 |
| 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: 3.57 | CX LogD: 3.57 |
| Aromatic Rings: 0 | Heavy Atoms: 16 | QED Weighted: 0.67 | Np Likeness Score: 2.41 |
References
| 1. Demirci B, Başer KH, Demirci F, Hamann MT.. (2000) New caryophyllene derivatives from Betula litwinowii., 63 (7): [PMID:10924162] [10.1021/np990438g] |
