2-Hydroxyethyl-3-methyl-1,4-naphthoquinone

ID: ALA3259983

Chembl Id: CHEMBL3259983

PubChem CID: 10059153

Max Phase: Preclinical

Molecular Formula: C13H12O3

Molecular Weight: 216.24

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  CC1=C(CCO)C(=O)c2ccccc2C1=O

Standard InChI:  InChI=1S/C13H12O3/c1-8-9(6-7-14)13(16)11-5-3-2-4-10(11)12(8)15/h2-5,14H,6-7H2,1H3

Standard InChI Key:  XICWGGRIGJUNJP-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA3259983

   2-Hydroxyethyl-3-methyl-1,4-naphthoquinone

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

Calculated Properties

Molecular Weight: 216.24

Molecular Weight (Monoisotopic): 216.0786

AlogP: 1.76

#Rotatable Bonds: 2

Polar Surface Area: 54.37

Molecular Species: NEUTRAL

HBA: 3

HBD: 1

#RO5 Violations: ┄

HBA (Lipinski): 3

HBD (Lipinski): 1

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: ┄

CX Basic pKa: ┄

CX LogP: 1.29

CX LogD: 1.29

Aromatic Rings: 1

Heavy Atoms: 16

QED Weighted: 0.82

Np Likeness Score: 1.15

References

1. Jansen R, Mohr KI, Bernecker S, Stadler M, Müller R..  (2014)  Indothiazinone, an indolyl thiazolyl ketone from a novel myxobacterium belonging to the Sorangiineae.,  77  (4): [PMID:24697522] [10.1021/np500144t]

Source

Source(1):

• Scientific Literature