ID: ALA4636495

Max Phase: Preclinical

Molecular Formula: C13H12O4

Molecular Weight: 232.24

Molecule Type: Unknown

Representations

Canonical SMILES:  C=C(C#Cc1cc(O)ccc1O)CCC(=O)O

Standard InChI:  InChI=1S/C13H12O4/c1-9(3-7-13(16)17)2-4-10-8-11(14)5-6-12(10)15/h5-6,8,14-15H,1,3,7H2,(H,16,17)

Standard InChI Key:  CWHAWBRRGGDPLH-UHFFFAOYSA-N

Molecule Features

Natural Product: No

Oral: No

Chemical Probe: No

Parenteral: No

Molecule Type: Unknown

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: 1.87

#Rotatable Bonds: 3

Polar Surface Area: 77.76

Molecular Species: ACID

HBA: 3

HBD: 3

#RO5 Violations: 0

HBA (Lipinski): 4

HBD (Lipinski): 3

#RO5 Violations (Lipinski): 0

CX Acidic pKa: 3.52

CX Basic pKa:

CX LogP: 2.31

CX LogD: -1.07

Aromatic Rings: 1

Heavy Atoms: 17

QED Weighted: 0.55

Np Likeness Score: 1.11

References

1. Wang J, Liang Z, Li K, Yang B, Liu Y, Fang W, Tang L, Zhou X..  (2020)  Ene-yne Hydroquinones from a Marine-derived Strain of the Fungus Pestalotiopsis neglecta with Effects on Liver X Receptor Alpha.,  83  (4): [PMID:32283019] [10.1021/acs.jnatprod.0c00050]

Source

Source(1):

• Scientific Literature