ID: ALA153556
Chembl Id: CHEMBL153556
PubChem CID: 10909836
Max Phase: Preclinical
Molecular Formula: C9H18O2
Molecular Weight: 158.24
Molecule Type: Small molecule
Associated Items:
Canonical SMILES: CCCCCCOCC(C)=O
Standard InChI: InChI=1S/C9H18O2/c1-3-4-5-6-7-11-8-9(2)10/h3-8H2,1-2H3
Standard InChI Key: APOKGGYUGXMFNF-UHFFFAOYSA-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: 158.24 | Molecular Weight (Monoisotopic): 158.1307 | AlogP: 2.17 | #Rotatable Bonds: 7 |
| Polar Surface Area: 26.30 | Molecular Species: NEUTRAL | HBA: 2 | HBD: ┄ |
| #RO5 Violations: ┄ | HBA (Lipinski): 2 | HBD (Lipinski): ┄ | #RO5 Violations (Lipinski): ┄ |
| CX Acidic pKa: ┄ | CX Basic pKa: ┄ | CX LogP: 2.15 | CX LogD: 2.15 |
| Aromatic Rings: ┄ | Heavy Atoms: 11 | QED Weighted: 0.53 | Np Likeness Score: -0.01 |
| 1. Wheelock CE, Colvin ME, Uemura I, Olmstead MM, Sanborn JR, Nakagawa Y, Jones AD, Hammock BD.. (2002) Use of ab initio calculations to predict the biological potency of carboxylesterase inhibitors., 45 (25): [PMID:12459025] [10.1021/jm020072w] |
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