ID: ALA14060

Max Phase: Approved

Molecular Formula: C6H6O

Molecular Weight: 94.11

Molecule Type: Small molecule

Representations

Synonyms (13): 2-allphenol | Carbolic acid | Carbolicum acidum | Liquefied phenol | Liquified phenol | Phenic acid | Phenol | Phenol, liquefied | Phenol, liquified | Phenol,liquified | Phenylic alcohol | ENT-1814 | NSC-36808
Synonyms from Alternative Forms(13):

Trade Names(2): Chloraseptic | S.b. ward

Canonical SMILES:  Oc1ccccc1

Standard InChI:  InChI=1S/C6H6O/c7-6-4-2-1-3-5-6/h1-5,7H

Standard InChI Key:  ISWSIDIOOBJBQZ-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: Yes

Availability: No

Prodrug: No

Properties

Molecular Weight: 94.11

Molecular Weight (Monoisotopic): 94.0419

AlogP: 1.39

#Rotatable Bonds: 0

Polar Surface Area: 20.23

Molecular Species: NEUTRAL

HBA: 1

HBD: 1

#RO5 Violations: 0

HBA (Lipinski): 1

HBD (Lipinski): 1

#RO5 Violations (Lipinski): 0

CX Acidic pKa: 10.02

CX Basic pKa:

CX LogP: 1.67

CX LogD: 1.67

Aromatic Rings: 1

Heavy Atoms: 7

QED Weighted: 0.51

Np Likeness Score: 0.42

References

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33. PubChem BioAssay data set, 

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53. Unpublished dataset, 

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75. Unpublished dataset, 

76. Bernhard Ellinger, Denisa Bojkova, Andrea Zaliani, Jindrich Cinatl, Carsten Claussen, Sandra Westhaus, Jeanette Reinshagen, Maria Kuzikov, Markus Wolf, Gerd Geisslinger, Philip Gribbon, Sandra Ciesek.  (2020)  Identification of inhibitors of SARS-CoV-2 in-vitro cellular toxicity in human (Caco-2) cells using a large scale drug repurposing collection,  [10.21203/rs.3.rs-23951/v1]

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Source

Source(11):

• Scientific Literature
• PubChem BioAssays
• Clinical Candidates
• USP Dictionary of USAN and International Drug Names
• DrugMatrix
• Gene Expression Atlas Compounds
• WHO Anatomical Therapeutic Chemical Classification
• British National Formulary
• SARS-CoV-2 Screening Data 2020-21
• IMI-CARE SARS-CoV-2 Data
• Fraunhofer HDAC6