ID: ALA3104269

Max Phase: Preclinical

Molecular Formula: C13H12O3

Molecular Weight: 216.24

Molecule Type: Small molecule

Representations

Canonical SMILES:  CCC(=O)c1cc(O)c2ccccc2c1O

Standard InChI:  InChI=1S/C13H12O3/c1-2-11(14)10-7-12(15)8-5-3-4-6-9(8)13(10)16/h3-7,15-16H,2H2,1H3

Standard InChI Key:  XCIYZSPRKSPTEW-UHFFFAOYSA-N

Molecule Features

Natural Product: No

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: 216.24

Molecular Weight (Monoisotopic): 216.0786

AlogP: 2.84

#Rotatable Bonds: 2

Polar Surface Area: 57.53

Molecular Species: NEUTRAL

HBA: 3

HBD: 2

#RO5 Violations: 0

HBA (Lipinski): 3

HBD (Lipinski): 2

#RO5 Violations (Lipinski): 0

CX Acidic pKa: 8.85

CX Basic pKa:

CX LogP: 3.26

CX LogD: 3.25

Aromatic Rings: 2

Heavy Atoms: 16

QED Weighted: 0.60

Np Likeness Score: 0.46

References

1. Pedroza DA, De Leon F, Varela-Ramirez A, Lema C, Aguilera RJ, Mito S..  (2014)  The cytotoxic effect of 2-acylated-1,4-naphthohydroquinones on leukemia/lymphoma cells.,  22  (2): [PMID:24368029] [10.1016/j.bmc.2013.12.007]

Source

Source(1):

• Scientific Literature