6b,9a-Dihydro-7H-9,10-dioxa-pentaleno[2,1-a]naphthalen-8-one

ID: ALA2297082

Chembl Id: CHEMBL2297082

PubChem CID: 76331307

Max Phase: Preclinical

Molecular Formula: C14H10O3

Molecular Weight: 226.23

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  O=C1CC2c3ccc4ccccc4c3OC2O1

Standard InChI:  InChI=1S/C14H10O3/c15-12-7-11-10-6-5-8-3-1-2-4-9(8)13(10)17-14(11)16-12/h1-6,11,14H,7H2

Standard InChI Key:  CQZXWMWTIYBXIL-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA2297082

   6b,9a-Dihydro-7h-9,10-dioxa-pentaleno[2,1-a]naphthalene-8-one

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

Calculated Properties

Molecular Weight: 226.23

Molecular Weight (Monoisotopic): 226.0630

AlogP: 2.59

#Rotatable Bonds: ┄

Polar Surface Area: 35.53

Molecular Species: NEUTRAL

HBA: 3

HBD: ┄

#RO5 Violations: ┄

HBA (Lipinski): 3

HBD (Lipinski): ┄

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: ┄

CX Basic pKa: ┄

CX LogP: 2.52

CX LogD: 2.52

Aromatic Rings: 2

Heavy Atoms: 17

QED Weighted: 0.65

Np Likeness Score: 1.31

References

1. Soman SS, Thaker TH.  (2013)  Synthesis of tetracyclic aza-/oxa-naphthalen-8-ones and their antimicrobial activity,  22  (9): [10.1007/s00044-012-0425-z]

Source

Source(1):

• Scientific Literature