ID: ALA2271144

Max Phase: Preclinical

Molecular Formula: C13H14O3

Molecular Weight: 218.25

Molecule Type: Small molecule

Representations

Canonical SMILES:  CC(=O)c1ccc2c(c1)CC(C1(C)CO1)O2

Standard InChI:  InChI=1S/C13H14O3/c1-8(14)9-3-4-11-10(5-9)6-12(16-11)13(2)7-15-13/h3-5,12H,6-7H2,1-2H3

Standard InChI Key:  GZARMOBQFMOKEQ-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: 218.25

Molecular Weight (Monoisotopic): 218.0943

AlogP: 1.98

#Rotatable Bonds: 2

Polar Surface Area: 38.83

Molecular Species: NEUTRAL

HBA: 3

HBD: 0

#RO5 Violations: 0

HBA (Lipinski): 3

HBD (Lipinski): 0

#RO5 Violations (Lipinski): 0

CX Acidic pKa:

CX Basic pKa:

CX LogP: 1.59

CX LogD: 1.59

Aromatic Rings: 1

Heavy Atoms: 16

QED Weighted: 0.56

Np Likeness Score: 1.46

References

1. Céspedes CL, Uchoa A, Salazar JR, Perich F, Pardo F..  (2002)  Plant growth inhibitory activity of p-hydroxyacetophenones and tremetones from Chilean endemic Baccharis species and some analogous: a comparative study.,  50  (8): [PMID:11929285] [10.1021/jf011108g]

Source

Source(1):

• Scientific Literature