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Phenylthio Research Paper

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Phenylthio Research Paper
Table 3 ADMET Pharmacokinetic properties

Ligant Compound Name Solubility BBB CYP2D6 Absorbtion Hepatotoxic AlogP98 PSA_2D level Level Level

2-nitro-3-phenyl-3-
6a (phenylthio)propan- 3 2 -0.956743 0 -1.19046 3.633 63.638 1-ol 3-(4-ethylphenyl)-2-
6b nitro-3- 2 1 -1.21276 0 -0.792508 4.576 63.638 (phenylthio)propan- 1-ol 3-(4- methoxyphenyl)-2-
6c nitro-3- 2 2 -2.05551 0 0.0841152 3.617 72.568 (phenylthio)propan- 1-ol 3-(4-chlorophenyl)-
6d 2-nitro-3- 2 1 1.03838 0 0.0179724 4.298 63.638 (phenylthio)propan- 1-ol 3-(3,4- dimethoxyphenyl)-2-
6e nitro-3- 2 2 -3.25017 0 -0.0939073 3.6 81.498 …show more content…
All the six compounds (6a-6f) were predicted 0 in the level of HIA after oral administration, as shown in (Table 3). The drug likeliness properties of ADMET aqueous solubility level log (Sw) must be more than 0.0, and should have moderate or good intestinal absorption. Aqueous solubility used to predict the solubility of compounds in water at 25°C and it has six different levels from 0-6. The synthesized compound of (6a) showed a good solubility range compared with other compound. The blood-brain barrier (BBB) is a complex cellular system helps to maintain the homeostasis of the central nervous system (CNS) by separating the brain from the systemic blood circulation. Drugs have the possibility to cross the blood brain barrier. Compounds (6a, 6d and 6f) showed a higher penetration level to moderate cross the blood_brain barrier. The other compound like (6a, 6c and 6e) showed a medium penetration level. The hepatotoxic level for (6a, 6c and 6e) compounds were predicted to be 0 based Non-Toxic in ADMET. The mutageneticity and carcinogeneticity prediction found to be 0, compound 6d showed Non- inhibitor activity in cytochrome P450 (CYP) …show more content…
TOPKAT (Toxicity Prediction by computer Assisted Technology) results are shown in (Table 4) The classification models are built with Bayesian models, and the regression models are built with the partial least squares (PLS) technique. All the Bayesian models were created using Modified Bayesian learning (described in [Xia et al., 2004]) [17].

Develop Carcinogenicity AMES mental
Ligant
Mutag Toxicity Ocular Skin Skin Female Male Female enicity Potencial Irritancy irritancy Sensitizer Mouse Mouse Rat Male Rat
6a Non- Toxic Severe None Strong Non- Single- Non- Non- Mutagen Carcinogen Carcinogen Carcinogen Carcinogen

6b Non- Non-Toxic Severe Mild Strong Multi- Non- Non-
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