ID: ALA3086842

Max Phase: Preclinical

Molecular Formula: C13H12O4

Molecular Weight: 232.24

Molecule Type: Small molecule

Representations

Canonical SMILES:  Cc1cc(=O)cc(Cc2cc(O)cc(O)c2)o1

Standard InChI:  InChI=1S/C13H12O4/c1-8-2-10(14)7-13(17-8)5-9-3-11(15)6-12(16)4-9/h2-4,6-7,15-16H,5H2,1H3

Standard InChI Key:  NRHPLXVYFGEACJ-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: 232.24

Molecular Weight (Monoisotopic): 232.0736

AlogP: 1.95

#Rotatable Bonds: 2

Polar Surface Area: 70.67

Molecular Species: NEUTRAL

HBA: 4

HBD: 2

#RO5 Violations: 0

HBA (Lipinski): 4

HBD (Lipinski): 2

#RO5 Violations (Lipinski): 0

CX Acidic pKa: 9.17

CX Basic pKa:

CX LogP: 2.04

CX LogD: 2.04

Aromatic Rings: 2

Heavy Atoms: 17

QED Weighted: 0.83

Np Likeness Score: 0.97

References

1. Ola AR, Thomy D, Lai D, Brötz-Oesterhelt H, Proksch P..  (2013)  Inducing secondary metabolite production by the endophytic fungus Fusarium tricinctum through coculture with Bacillus subtilis.,  76  (11): [PMID:24175613] [10.1021/np400589h]

Source

Source(1):

• Scientific Literature