4-(4-methylphenylthio)benzophenone

Basic toxicokinetics

Administrative data

Endpoint:

basic toxicokinetics, other

Type of information:

(Q)SAR

Adequacy of study:

weight of evidence

Study period:

2020

Reliability:

2 (reliable with restrictions)

Data source

Reference

Reference Type:

study report

Title:

Unnamed

Year:

2020

Report date:

2020

Materials and methods

Objective of study:

toxicokinetics

Test guideline

Qualifier:

equivalent or similar to guideline

Guideline:

OECD Guideline 417 (Toxicokinetics)

GLP compliance:

no

Test material

Test material information

Constituent 1

Reference substance name:

4-(4-methylphenylthio)benzophenone

EC Number:

281-064-9

EC Name:

4-(4-methylphenylthio)benzophenone

Cas Number:

83846-85-9

Molecular formula:

C20H16OS

IUPAC Name:

{4-[(4-methylphenyl)sulfanyl]phenyl}(phenyl)methanone

Applicant's summary and conclusion

Conclusions:

In summary, ACD/ADME and DS/ADMET, respectively, were applied to estimate PK data of Phenyl(4-(p-tolylthio)phenyl)methanone. Based on the calculation data from these two different ADME prediction packages in combination with reported PK data of similar compound, we predicted the TK properties of phenyl(4-(p-tolylthio)phenyl)methanone. As predicted, the compound could be absorbed in small intestine, and may have a moderate oral bioavailability. In addition, the compound could pass the BBB to have a distribution in brain. Furthermore, it was predicted that it would bind on blood plasma protein with a high binding ratio more than 95%. As suggested, phenyl(4-(p-tolylthio)phenyl)methanone might not be an inhibitor or substrate of P-gp. Moreover, this compound would not be an inhibitor of CYP450, and it could be metabolized into benzoic acids, phenolics, glycoside compounds, sulfoxides, or sulphones, these metabolites could be excreted by the urine because of increased water-solubility.