ID: ALA163598

Max Phase: Preclinical

Molecular Formula: C19H18O4

Molecular Weight: 310.35

Molecule Type: Small molecule

Representations

Canonical SMILES:  COc1c(-c2ccc(O)cc2)oc2ccc(C(C)C)cc2c1=O

Standard InChI:  InChI=1S/C19H18O4/c1-11(2)13-6-9-16-15(10-13)17(21)19(22-3)18(23-16)12-4-7-14(20)8-5-12/h4-11,20H,1-3H3

Standard InChI Key:  BFAGZHJUIXMOKK-UHFFFAOYSA-N

Molecule Features

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

Properties

Molecular Weight: 310.35

Molecular Weight (Monoisotopic): 310.1205

AlogP: 4.30

#Rotatable Bonds: 3

Polar Surface Area: 59.67

Molecular Species: NEUTRAL

HBA: 4

HBD: 1

#RO5 Violations: 0

HBA (Lipinski): 4

HBD (Lipinski): 1

#RO5 Violations (Lipinski): 0

CX Acidic pKa: 8.55

CX Basic pKa:

CX LogP: 3.77

CX LogD: 3.75

Aromatic Rings: 3

Heavy Atoms: 23

QED Weighted: 0.78

Np Likeness Score: 0.61

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