ID: ALA2235107

Max Phase: Preclinical

Molecular Formula: C20H18O5

Molecular Weight: 338.36

Molecule Type: Small molecule

Representations

Canonical SMILES:  CC1(C)C=Cc2cc(C(=O)/C=C/c3ccc(O)c(O)c3)c(O)cc2O1

Standard InChI:  InChI=1S/C20H18O5/c1-20(2)8-7-13-10-14(17(23)11-19(13)25-20)15(21)5-3-12-4-6-16(22)18(24)9-12/h3-11,22-24H,1-2H3/b5-3+

Standard InChI Key:  DBVYNXDREGTBRL-HWKANZROSA-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: 338.36

Molecular Weight (Monoisotopic): 338.1154

AlogP: 3.88

#Rotatable Bonds: 3

Polar Surface Area: 86.99

Molecular Species: NEUTRAL

HBA: 5

HBD: 3

#RO5 Violations: 0

HBA (Lipinski): 5

HBD (Lipinski): 3

#RO5 Violations (Lipinski): 0

CX Acidic pKa: 7.20

CX Basic pKa:

CX LogP: 4.53

CX LogD: 4.12

Aromatic Rings: 2

Heavy Atoms: 25

QED Weighted: 0.45

Np Likeness Score: 1.81

References

1. Rastija V, Beslo D, Nikolic S.  (2012)  Two-dimensional quantitative structureactivity relationship study on polyphenols as inhibitors of -glucosidase,  21  (12): [10.1007/s00044-011-9938-0]

2. Šmelcerović A, Tomović K, Šmelcerović Ž, Petronijević Ž, Kocić G, Tomašič T, Jakopin Ž, Anderluh M..  (2017)  Xanthine oxidase inhibitors beyond allopurinol and febuxostat; an overview and selection of potential leads based on in silico calculated physico-chemical properties, predicted pharmacokinetics and toxicity.,  135  [PMID:28478180] [10.1016/j.ejmech.2017.04.031]

Source

Source(1):

• Scientific Literature