ID: ALA2003719
Chembl Id: CHEMBL2003719
PubChem CID: 369615
Max Phase: Preclinical
Molecular Formula: C18H18O4
Molecular Weight: 298.34
Molecule Type: Small molecule
Associated Items:
Canonical SMILES: C=C1CC(c2ccc(O)c(OC)c2)Oc2c(OC)cccc21
Standard InChI: InChI=1S/C18H18O4/c1-11-9-16(12-7-8-14(19)17(10-12)21-3)22-18-13(11)5-4-6-15(18)20-2/h4-8,10,16,19H,1,9H2,2-3H3
Standard InChI Key: MXYXASHSXFVAMY-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 |
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| Molecular Weight: 298.34 | Molecular Weight (Monoisotopic): 298.1205 | AlogP: 3.95 | #Rotatable Bonds: 3 |
| Polar Surface Area: 47.92 | Molecular Species: NEUTRAL | HBA: 4 | HBD: 1 |
| #RO5 Violations: 0 | HBA (Lipinski): 4 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 9.91 | CX Basic pKa: | CX LogP: 3.54 | CX LogD: 3.54 |
| Aromatic Rings: 2 | Heavy Atoms: 22 | QED Weighted: 0.93 | Np Likeness Score: 1.18 |
| 1. PubChem BioAssay data set, |
Source(1):
