ID: ALA365739

Max Phase: Preclinical

Molecular Formula: C12H8I+

Molecular Weight: 279.10

Molecule Type: Small molecule

Representations

Synonyms (1): Diphenyleneiodonium
Synonyms from Alternative Forms(1):

Canonical SMILES:  c1ccc2c(c1)[I+]c1ccccc1-2

Standard InChI:  InChI=1S/C12H8I/c1-3-7-11-9(5-1)10-6-2-4-8-12(10)13-11/h1-8H/q+1

Standard InChI Key:  QFXKXRXFBRLLPQ-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: 279.10

Molecular Weight (Monoisotopic): 278.9665

AlogP: -0.20

#Rotatable Bonds: 0

Polar Surface Area: 0.00

Molecular Species:

HBA: 0

HBD: 0

#RO5 Violations: 0

HBA (Lipinski): 0

HBD (Lipinski): 0

#RO5 Violations (Lipinski): 0

CX Acidic pKa:

CX Basic pKa:

CX LogP: 4.24

CX LogD: 4.24

Aromatic Rings: 2

Heavy Atoms: 13

QED Weighted: 0.50

Np Likeness Score: -0.10

References

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Source

Source(4):

• Scientific Literature
• PubChem BioAssays
• SARS-CoV-2 Screening Data 2020-21
• Fraunhofer HDAC6