ID: ALA2271142

Max Phase: Preclinical

Molecular Formula: C13H14O3

Molecular Weight: 218.25

Molecule Type: Small molecule

Representations

Canonical SMILES:  C=C(C)[C@H]1Cc2c(ccc(C(C)=O)c2O)O1

Standard InChI:  InChI=1S/C13H14O3/c1-7(2)12-6-10-11(16-12)5-4-9(8(3)14)13(10)15/h4-5,12,15H,1,6H2,2-3H3/t12-/m1/s1

Standard InChI Key:  NGFZSKZFASBMBR-GFCCVEGCSA-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: 2.47

#Rotatable Bonds: 2

Polar Surface Area: 46.53

Molecular Species: NEUTRAL

HBA: 3

HBD: 1

#RO5 Violations: 0

HBA (Lipinski): 3

HBD (Lipinski): 1

#RO5 Violations (Lipinski): 0

CX Acidic pKa: 9.25

CX Basic pKa:

CX LogP: 2.79

CX LogD: 2.79

Aromatic Rings: 1

Heavy Atoms: 16

QED Weighted: 0.61

Np Likeness Score: 1.73

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