PMC:4706832 / 18600-23195 JSONTXT

{"target":"https://pubannotation.org/docs/sourcedb/PMC/sourceid/4706832","sourcedb":"PMC","sourceid":"4706832","source_url":"https://www.ncbi.nlm.nih.gov/pmc/4706832","text":"Toxicity analysis\nThe primary objective behind the failure of the majority of compounds in drug discovery process is the issues related to pharmacokinetics and toxicity. In the present investigation, these issues were addressed with the help of OSIRIS property explorer program. The pharmacokinetic property of a lead compound can be investigated by utilizing the parameters such as clogP and logS. The result is shown in Table 3. clogP is an entrenched measure of the compound’s hydrophilicity. The high log P values may cause poor retention because of the compound’s low hydrophilicity. It has been demonstrated that for compounds to have a reasonable probability of being well absorbed, their log P value must not be greater than 5.0. It is clear from the table that log P values of all the 60 compounds found to be in the acceptable criteria.\nTable 3 Toxicity risks and physicochemical properties of crizotinib and virtual compounds predicted by OSIRIS property explorer\nS. no Compound ID Mutagenic Tumorigenic Reproductive effective cLogP Solubility Drug likeness Drug score\n1 Crizotinib No No No 3.54 −5.26 3.12 0.52\n2 CID: 11597571 No No No 3.54 −5.26 3.12 0.52\n3 CID: 11626560 No No No 3.54 −5.26 3.12 0.52\n4 CID: 53234260 No No No 3.54 −5.26 3.12 0.52\n5 CID: 53234326 No No No 3.54 −5.26 3.12 0.52\n6 CID: 56671814 No No No 3.54 −5.26 3.12 0.52\n7 CID: 60197531 No No No 3.54 −5.26 3.12 0.52\n8 CID: 60197626 No No No 3.54 −5.26 3.12 0.52\n9 CID: 60198523 No No No 3.54 −5.26 3.12 0.52\n10 CID: 60198524 No No No 3.54 −5.26 3.12 0.52\n11 CID: 60198525 No No No 3.54 −5.26 3.12 0.52\n12 CID: 60199015 No No No 3.54 −5.26 3.12 0.52\n13 CID: 60199016 No No No 3.54 −5.26 3.12 0.52\n14 CID: 60199073 No No No 3.54 −5.26 3.12 0.52\n15 CID: 60199075 No No No 3.54 −5.26 3.12 0.52\n16 CID: 60199076 No No No 3.54 −5.26 3.12 0.52\n17 CID: 60199077 No No No 3.54 −5.26 3.12 0.52\n18 CID: 62705017 No No No 3.54 −5.26 3.12 0.52\n19 CID: 68625002 No No No 3.78 −5.69 3.68 0.46\n20 CID: 54613769 No No No 3.54 −5.26 3.22 0.53\n21 CID: 11662380 No No Yes 3.54 −5.26 2.78 0.42\n22 CID: 11626823 No No No 3.29 −5.78 3.45 0.48\n23 CID: 58659191 No Yes No 3.64 −5.58 3.17 0.29\n24 CID: 44560358 No No No 3.25 −5.19 2.42 0.54\n25 CID: 71239831 No No No 4.19 −5.96 1.79 0.38\n26 CID: 71239833 No No No 4.19 −5.96 1.45 0.37\n27 CID: 71240010 No No No 4.19 −5.96 1.79 0.38\n28 CID: 71240011 No No No 4.19 −5.96 1.79 0.38\n29 CID: 11496366 No No No 3.79 −4.90 7.62 0.54\n30 CID: 11562021 No No No 4.2 −5.22 7.51 0.48\n31 CID: 11626824 No No No 3.79 −4.90 7.62 0.54\n32 CID: 11598102 No No No 3.89 −6.11 2.11 0.41\n33 CID: 11641497 No No No 2.38 −4.53 4.34 0.49\n34 CID: 11690598 No No No 3.03 −4.84 3.12 0.6\n35 CID: 68563708 No No No 3.03 −4.84 3.12 0.6\n36 CID: 11562217 No No No 3.44 −5.35 2.82 0.29\n37 CID: 11612136 No No No 3.68 −5.4 −0.93 0.33\n38 CID: 58659130 No No No 3.03 −4.84 3.22 0.60\n39 CID: 11625675 No No No 3.75 −5.39 2.56 0.53\n40 CID: 67084493 No No No 4.04 −6.15 1.21 0.37\n41 CID: 11676204 No No No 2.28 −4.96 3.76 0.62\n42 CID: 11684380 No No No 3.55 −5.42 7.62 0.54\n43 CID: 58659192 No Yes No 4 −6.42 2.17 0.22\n44 CID: 59599446 No No No 2.47 −5.33 4.07 0.53\n45 CID: 11503318 No No No 3.01 −5.73 0.63 0.42\n46 CID: 11510387 No No No 3.30 −6.39 3.37 0.47\n47 CID: 11568619 No No No 3.01 −5.73 0.63 0.42\n48 CID: 11575401 No No No 2.85 −4.72 3.34 0.63\n49 CID: 11647760 No No No 3.20 −4.99 3.81 0.58\n50 CID: 58659136 No No No 3.20 −4.99 3.81 0.48\n51 CID: 58659189 Yes No No 3.78 −5.29 4.46 0.31\n52 CID: 72986690 No No No 3.01 −5.73 0.63 0.42\n53 CID: 11676140 No No No 4.16 −5.75 1.66 0.44\n54 CID: 58659141 No No No 3.44 −5.91 −0.32 0.33\n55 CID: 11705849 No No No 4.15 −5.74 2.96 0.42\n56 CID: 11719356 No No No 3.63 −4.96 2.31 0.53\n57 CID: 11647759 No No No 2.61 −5.24 3.45 0.57\n58 CID: 21110753 No No No 2.52 −4.67 3.67 0.59\n59 CID: 21110757 No No No 3.00 −5.47 2.35 0.56\n60 CID: 73386634 No No No 3.00 −5.47 2.35 0.56\n61 CID: 11647795 No No No 3.34 −5.13 0.85 0.48\nDrug solubility normally affects the absorption and distribution characteristics of a compound. Infact, insufficient solubility of drug can lead to poor absorption (Lipinski et al. 1997). Our evaluated log S worth is a unit stripped logarithm (base 10) of a compound’s dissolvability measured in mol/liter. There are more than 80 % of the drugs available in the market have an (expected) log S value greater than −4. It is clear from the Table 3 that the solubility of the 60 lead compounds was found in the comparable zone with that of standard drugs to fulfill the requirements of solubility and this could be regarded as a candidate drug for oral 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