ID: ALA1374610

Max Phase: Preclinical

Molecular Formula: C15H10O4

Molecular Weight: 254.24

Molecule Type: Small molecule

Representations

Synonyms (1): 2',4'-Dihydroxy Flavone
Synonyms from Alternative Forms(1):

Canonical SMILES:  O=c1cc(-c2ccc(O)cc2O)oc2ccccc12

Standard InChI:  InChI=1S/C15H10O4/c16-9-5-6-11(12(17)7-9)15-8-13(18)10-3-1-2-4-14(10)19-15/h1-8,16-17H

Standard InChI Key:  CZYNUKPCSYBXCE-UHFFFAOYSA-N

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

Properties

Molecular Weight: 254.24

Molecular Weight (Monoisotopic): 254.0579

AlogP: 2.87

#Rotatable Bonds: 1

Polar Surface Area: 70.67

Molecular Species: NEUTRAL

HBA: 4

HBD: 2

#RO5 Violations: 0

HBA (Lipinski): 4

HBD (Lipinski): 2

#RO5 Violations (Lipinski): 0

CX Acidic pKa: 8.17

CX Basic pKa:

CX LogP: 2.36

CX LogD: 2.29

Aromatic Rings: 3

Heavy Atoms: 19

QED Weighted: 0.70

Np Likeness Score: 0.87

References

1. PubChem BioAssay data set, 

2. PubChem BioAssay data set, 

3. Liu X, Chan CB, Jang SW, Pradoldej S, Huang J, He K, Phun LH, France S, Xiao G, Jia Y, Luo HR, Ye K..  (2010)  A synthetic 7,8-dihydroxyflavone derivative promotes neurogenesis and exhibits potent antidepressant effect.,  53  (23): [PMID:21073191] [10.1021/jm101206p]

4. Atrahimovich D, Vaya J, Khatib S..  (2013)  The effects and mechanism of flavonoid-rePON1 interactions. Structure-activity relationship study.,  21  (11): [PMID:23623675] [10.1016/j.bmc.2013.02.055]

5. PubChem BioAssay data set, 

Source

Source(2):

• Scientific Literature
• PubChem BioAssays