ID: ALA446527

Max Phase: Preclinical

Molecular Formula: C11H12O4

Molecular Weight: 208.21

Molecule Type: Small molecule

Representations

Synonyms (1): hofmeisterin
Synonyms from Alternative Forms(1):

Canonical SMILES:  CC(=O)OCC(=O)c1ccc(C)cc1O

Standard InChI:  InChI=1S/C11H12O4/c1-7-3-4-9(10(13)5-7)11(14)6-15-8(2)12/h3-5,13H,6H2,1-2H3

Standard InChI Key:  LHLJANTYAXQUPZ-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: 208.21

Molecular Weight (Monoisotopic): 208.0736

AlogP: 1.45

#Rotatable Bonds: 3

Polar Surface Area: 63.60

Molecular Species: NEUTRAL

HBA: 4

HBD: 1

#RO5 Violations: 0

HBA (Lipinski): 4

HBD (Lipinski): 1

#RO5 Violations (Lipinski): 0

CX Acidic pKa: 9.13

CX Basic pKa:

CX LogP: 2.01

CX LogD: 2.01

Aromatic Rings: 1

Heavy Atoms: 15

QED Weighted: 0.60

Np Likeness Score: 0.09

References

1. Pérez-Vásquez A, Reyes A, Linares E, Bye R, Mata R..  (2005)  Phytotoxins from Hofmeisteria schaffneri: isolation and synthesis of 2'-(2' '-hydroxy-4' '-methylphenyl)-2'-oxoethyl acetate1.,  68  (6): [PMID:15974630] [10.1021/np0501278]

Source

Source(1):

• Scientific Literature