ID: ALA1514916
Chembl Id: CHEMBL1514916
PubChem CID: 455264
Max Phase: Preclinical
Molecular Formula: C20H26O4
Molecular Weight: 330.42
Molecule Type: Small molecule
Associated Items:
Canonical SMILES: CC(C)c1cc2c(c(O)c1O)[C@@]13CCCC(C)(C)C1CC2OC3=O
Standard InChI: InChI=1S/C20H26O4/c1-10(2)11-8-12-13-9-14-19(3,4)6-5-7-20(14,18(23)24-13)15(12)17(22)16(11)21/h8,10,13-14,21-22H,5-7,9H2,1-4H3/t13?,14?,20-/m1/s1
Standard InChI Key: XUSYGBPHQBWGAD-RUZSNYSVSA-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 |
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| Molecular Weight: 330.42 | Molecular Weight (Monoisotopic): 330.1831 | AlogP: 4.29 | #Rotatable Bonds: 1 |
| Polar Surface Area: 66.76 | Molecular Species: NEUTRAL | HBA: 4 | HBD: 2 |
| #RO5 Violations: ┄ | HBA (Lipinski): 4 | HBD (Lipinski): 2 | #RO5 Violations (Lipinski): ┄ |
| CX Acidic pKa: 9.19 | CX Basic pKa: ┄ | CX LogP: 4.58 | CX LogD: 4.57 |
| Aromatic Rings: 1 | Heavy Atoms: 24 | QED Weighted: 0.60 | Np Likeness Score: 2.67 |
| 1. PubChem BioAssay data set, |
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