ID: ALA5273392

Max Phase: Preclinical

Molecular Formula: C18H18O10

Molecular Weight: 394.33

Representations

Canonical SMILES:  O=C(c1cc(O)cc(O)c1)c1c(O)cc(O)cc1O[C@H]1O[C@@H](CO)[C@H](O)[C@H]1O

Standard InChI:  InChI=1S/C18H18O10/c19-6-13-16(25)17(26)18(28-13)27-12-5-10(22)4-11(23)14(12)15(24)7-1-8(20)3-9(21)2-7/h1-5,13,16-23,25-26H,6H2/t13-,16-,17+,18-/m0/s1

Standard InChI Key:  SYHPOJMSCYFEOI-RUGDWHBFSA-N

Molecule Features

Natural Product: Yes

Oral: No

Chemical Probe: No

Parenteral: No

Molecule Type:

Topical: No

First In Class: No

Black Box: No

Chirality: No

Availability: No

Prodrug: No

Properties

Molecular Weight: 394.33

Molecular Weight (Monoisotopic): 394.0900

AlogP: -0.44

#Rotatable Bonds: 5

Polar Surface Area: 177.14

Molecular Species: NEUTRAL

HBA: 10

HBD: 7

#RO5 Violations: 1

HBA (Lipinski): 10

HBD (Lipinski): 7

#RO5 Violations (Lipinski): 1

CX Acidic pKa: 7.10

CX Basic pKa:

CX LogP: 0.93

CX LogD: 0.42

Aromatic Rings: 2

Heavy Atoms: 28

QED Weighted: 0.33

Np Likeness Score: 1.83

References

1. Tripathi AC, Upadhyay S, Paliwal S, Saraf SK..  (2018)  Privileged scaffolds as MAO inhibitors: Retrospect and prospects.,  145  [PMID:29335210] [10.1016/j.ejmech.2018.01.003]

Source

Source(1):

• Scientific Literature