ID: ALA5220642

Max Phase: Preclinical

Molecular Formula: C11H10O2

Molecular Weight: 174.20

Representations

Canonical SMILES:  COc1cccc2cccc(O)c12

Standard InChI:  InChI=1S/C11H10O2/c1-13-10-7-3-5-8-4-2-6-9(12)11(8)10/h2-7,12H,1H3

Standard InChI Key:  NMLPABRPTHFKMQ-UHFFFAOYSA-N

Molecule Features

Natural Product: Yes

Oral: No

Chemical Probe: No

Parenteral: No

Molecule Type:

Topical: No

First In Class: No

Black Box: No

Chirality: No

Availability: No

Prodrug: No

Properties

Molecular Weight: 174.20

Molecular Weight (Monoisotopic): 174.0681

AlogP: 2.55

#Rotatable Bonds: 1

Polar Surface Area: 29.46

Molecular Species: NEUTRAL

HBA: 2

HBD: 1

#RO5 Violations: 0

HBA (Lipinski): 2

HBD (Lipinski): 1

#RO5 Violations (Lipinski): 0

CX Acidic pKa: 9.21

CX Basic pKa:

CX LogP: 2.50

CX LogD: 2.49

Aromatic Rings: 2

Heavy Atoms: 13

QED Weighted: 0.72

Np Likeness Score: 0.66

References

1. Kim J, Ko H, Hur JS, An S, Lee JW, Deyrup ST, Noh M, Shim SH..  (2022)  Discovery of Pan-peroxisome Proliferator-Activated Receptor Modulators from an Endolichenic Fungus, Daldinia childiae.,  85  (12.0): [PMID:36475432] [10.1021/acs.jnatprod.2c00791]

Source

Source(1):

• Scientific Literature