SID7967645

ID: ALA1481944

Chembl Id: CHEMBL1481944

Cas Number: 302902-33-6

PubChem CID: 5308950

Max Phase: Preclinical

Molecular Formula: C16H11BrO4

Molecular Weight: 347.16

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  Cc1oc2cc(O)ccc2c(=O)c1Oc1ccccc1Br

Standard InChI:  InChI=1S/C16H11BrO4/c1-9-16(21-13-5-3-2-4-12(13)17)15(19)11-7-6-10(18)8-14(11)20-9/h2-8,18H,1H3

Standard InChI Key:  CQGFBFQVJSEHDB-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA1481944

   3-(2-Bromophenoxy)-7-hydroxy-2-methylchromen-4-one

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: 347.16

Molecular Weight (Monoisotopic): 345.9841

AlogP: 4.36

#Rotatable Bonds: 2

Polar Surface Area: 59.67

Molecular Species: ACID

HBA: 4

HBD: 1

#RO5 Violations: ┄

HBA (Lipinski): 4

HBD (Lipinski): 1

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: 6.32

CX Basic pKa: ┄

CX LogP: 3.89

CX LogD: 2.82

Aromatic Rings: 3

Heavy Atoms: 21

QED Weighted: 0.75

Np Likeness Score: 0.17

References

1. PubChem BioAssay data set, 

Source

Source(1):

• PubChem BioAssays