The SMILE of the compound is [COC1=C(C)C(=O)C2=C(C1=O)C1CN(Cc3ccsc3)C(C#N)C(C2)N1C], and it translated into correct quinone-containing compound in other web/program. But, when I input that SMILE into ADMETLab2.0, it was automatically translated into hydroquinone [Oc1c(C)c(O)c2c(c1O)=C1CN(Cc3cccs3)C(C#N)C(C=2)N1C]. I have tried to contact the corresponding author several weeks ago, but they haven't responded yet. Do anyone know how to resolve this?
Those are SMILES of different compounds, it's not only a matter of variation of carbonyl groups to hydroxyl groups, there's also a methoxy group that is corresponding to a hydroxy group in the other compound. Also the valencies are not adjusted for one of the nitrogens in both compounds. In my opinion those SMILES are not to be used as is and you need to adjust the structures manually.
That’s the problem. The second SMILE was generated automatically by the web after i I input either the 1st SMILE or the sdf file of the compound. And ADMETLab2.0 has no option to edit the generated SMILE.
Sorry, my bad. You're right, I copied the wrong compound for 2nd SMILE. It is the correct one [COc1c(C)c(O)c2c(c1O)=C1CN(Cc3ccsc3)C(C#N)C(C=2)N1C]. But still, the problem is not resolved. I use the https://admetmesh.scbdd.com/service/screening/cal
The compound drawn in the link of the web tool you gave me, is the result of keto-enol tautomerism in the compound, however, the SMILES they write beside the structure when drawn gives different pattern of unsaturation.
In my opinion you can try other tools for ADMET prediction if you want like SwissADME web tool.
The compound drawn in the link of the web tool you gave me, is the result of keto-enol tautomerism in the compound, however, the SMILES they write beside the structure when drawn gives different pattern of unsaturation.
In my opinion you can try other tools for ADMET prediction if you want like SwissADME web tool.
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