ID: ALA71851

Max Phase: Preclinical

Molecular Formula: C10H8O4

Molecular Weight: 192.17

Molecule Type: Small molecule

Representations

Synonyms (1): NSC-405647
Synonyms from Alternative Forms(1):

Canonical SMILES:  COc1cc2ccc(=O)oc2cc1O

Standard InChI:  InChI=1S/C10H8O4/c1-13-9-4-6-2-3-10(12)14-8(6)5-7(9)11/h2-5,11H,1H3

Standard InChI Key:  RODXRVNMMDRFIK-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: 192.17

Molecular Weight (Monoisotopic): 192.0423

AlogP: 1.51

#Rotatable Bonds: 1

Polar Surface Area: 59.67

Molecular Species: NEUTRAL

HBA: 4

HBD: 1

#RO5 Violations: 0

HBA (Lipinski): 4

HBD (Lipinski): 1

#RO5 Violations (Lipinski): 0

CX Acidic pKa: 8.26

CX Basic pKa:

CX LogP: 1.32

CX LogD: 1.27

Aromatic Rings: 2

Heavy Atoms: 14

QED Weighted: 0.70

Np Likeness Score: 1.08

References

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Source

Source(3):

• Scientific Literature
• PubChem BioAssays
• IMI-CARE SARS-CoV-2 Data