ID: ALA2271141

Max Phase: Preclinical

Molecular Formula: C13H14O4

Molecular Weight: 234.25

Molecule Type: Small molecule

Representations

Canonical SMILES:  CC(=O)c1ccc2c(c1O)C[C@H](C1(C)CO1)O2

Standard InChI:  InChI=1S/C13H14O4/c1-7(14)8-3-4-10-9(12(8)15)5-11(17-10)13(2)6-16-13/h3-4,11,15H,5-6H2,1-2H3/t11-,13?/m1/s1

Standard InChI Key:  UAVACTVIORNYBH-JTDNENJMSA-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: 234.25

Molecular Weight (Monoisotopic): 234.0892

AlogP: 1.69

#Rotatable Bonds: 2

Polar Surface Area: 59.06

Molecular Species: NEUTRAL

HBA: 4

HBD: 1

#RO5 Violations: 0

HBA (Lipinski): 4

HBD (Lipinski): 1

#RO5 Violations (Lipinski): 0

CX Acidic pKa: 9.26

CX Basic pKa:

CX LogP: 1.94

CX LogD: 1.94

Aromatic Rings: 1

Heavy Atoms: 17

QED Weighted: 0.62

Np Likeness Score: 2.25

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