ID: ALA166029

Max Phase: Preclinical

Molecular Formula: C18H16O6

Molecular Weight: 328.32

Molecule Type: Small molecule

Representations

Canonical SMILES:  COc1cc(OC)c2c(=O)c(OC)c(-c3ccc(O)cc3)oc2c1

Standard InChI:  InChI=1S/C18H16O6/c1-21-12-8-13(22-2)15-14(9-12)24-17(18(23-3)16(15)20)10-4-6-11(19)7-5-10/h4-9,19H,1-3H3

Standard InChI Key:  NGOJYRXQNKPQOD-UHFFFAOYSA-N

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

Properties

Molecular Weight: 328.32

Molecular Weight (Monoisotopic): 328.0947

AlogP: 3.19

#Rotatable Bonds: 4

Polar Surface Area: 78.13

Molecular Species: NEUTRAL

HBA: 6

HBD: 1

#RO5 Violations: 0

HBA (Lipinski): 6

HBD (Lipinski): 1

#RO5 Violations (Lipinski): 0

CX Acidic pKa: 8.55

CX Basic pKa:

CX LogP: 2.21

CX LogD: 2.18

Aromatic Rings: 3

Heavy Atoms: 24

QED Weighted: 0.79

Np Likeness Score: 1.06

References

1. De Meyer N, Haemers A, Mishra L, Pandey HK, Pieters LA, Vanden Berghe DA, Vlietinck AJ..  (1991)  4'-Hydroxy-3-methoxyflavones with potent antipicornavirus activity.,  34  (2): [PMID:1847431] [10.1021/jm00106a039]

Source

Source(1):

• Scientific Literature