ID: ALA2228956
Chembl Id: CHEMBL2228956
Cas Number: 19912-62-0
PubChem CID: 3084331
Max Phase: Preclinical
Molecular Formula: C15H26O
Molecular Weight: 222.37
Molecule Type: Small molecule
Associated Items:
Canonical SMILES: CC1=C[C@H]2[C@H](C(C)C)CC[C@](C)(O)[C@H]2CC1
Standard InChI: InChI=1S/C15H26O/c1-10(2)12-7-8-15(4,16)14-6-5-11(3)9-13(12)14/h9-10,12-14,16H,5-8H2,1-4H3/t12-,13-,14-,15-/m0/s1
Standard InChI Key: LHYHMMRYTDARSZ-AJNGGQMLSA-N
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| 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 |
| 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: 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: ┄ | HBA (Lipinski): 1 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): ┄ |
| CX Acidic pKa: ┄ | CX Basic pKa: ┄ | CX LogP: 3.54 | CX LogD: 3.54 |
| Aromatic Rings: ┄ | Heavy Atoms: 16 | QED Weighted: 0.67 | Np Likeness Score: 3.14 |
| 1. Cheng SS, Chung MJ, Lin CY, Wang YN, Chang ST.. (2012) Phytochemicals from Cunninghamia konishii Hayata act as antifungal agents., 60 (1): [PMID:22129092] [10.1021/jf2042196] |
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