| General Information | |
|---|---|
| ZINC ID | ZINC000044386540 |
| Molecular Weight (Da) | 565 |
| SMILES | N/C(=NS(=O)(=O)c1ccc(I)cc1)N1C[C@@H](c2ccccc2)C(c2ccc(Cl)cc2)=N1 |
| Molecular Formula | C22Cl1I1N4O2S1 |
| Action | Antagonist |
| Physicochemical Details | |
|---|---|
| Molar Refractivity | 130.353 |
| HBA | 4 |
| HBD | 0 |
| Rotatable Bonds | 5 |
| Heavy Atoms | 31 |
| LogP | 5.079 |
| Activity (Ki) in nM | 17.378 |
| Polar Surface Area (PSA) | 96.5 |
| Pharmacokinetic Properties (AdmetSAR) | |
|---|---|
| Human intestinal absorption | + |
| Caco-2 | - |
| Blood brain barrier | + |
| P-glycoprotein inhibitior | + |
| P-glycoprotein substrate | - |
| Cyp3a4 substrate | + |
| Cyp2c9 substrate | - |
| Cyp2d6 substrate | - |
| Cyp3a4 inhibition | - |
| Cyp2c9 inhibition | - |
| Cyp2c19 inhibition | - |
| Cyp2d6 inhibition | - |
| Cyp1a2 inhibition | - |
| Acute oral toxicity | - |
| Carcinogenicity (binary) | - |
| Ames mutagenesis | - |
| Human ether-a-go-go-related gene inhibition | + |
| Biodegradation | - |
| Glucocorticoid receptor binding | + |
| Thyroid receptor binding | + |
| Androgen receptor binding | + |
| Plasma protein binding | 1.026 |
| Pharmacokinetic Properties (SwissADME) | |
|---|---|
| Number of aromatic heavy atoms | 18 |
| Fraction csp3 | 0.09 |
| Ilogp | 3.76 |
| Xlogp3 | 4.98 |
| Wlogp | 4.77 |
| Mlogp | 4.29 |
| Silicos-it log p | 4.44 |
| Consensus log p | 4.45 |
| Esol log s | -6.58 |
| Esol solubility (mg/ml) | 0.000149 |
| Esol solubility (mol/l) | 0.00000026 |
| Esol class | Poorly sol |
| Ali log s | -6.75 |
| Ali solubility (mg/ml) | 0.000102 |
| Ali solubility (mol/l) | 0.00000018 |
| Ali class | Poorly sol |
| Silicos-it logsw | -8.37 |
| Silicos-it solubility (mg/ml) | 0.00000241 |
| Silicos-it solubility (mol/l) | 4.28E-09 |
| Silicos-it class | Poorly soluble |
| Pgp substrate | |
| Log kp (cm/s) | -6.21 |
| Lipinski number of violations | 2 |
| Ghose number of violations | 2 |
| Veber number of violations | 0 |
| Egan number of violations | 0 |
| Muegge number of violations | 0 |
| Bioavailability score | 0.17 |
| Pains number of alerts | 0 |
| Brenk number of alerts | 3 |
| Leadlikeness number of violations | 2 |
| Synthetic accessibility | 4.35 |
| Pharmacokinetic Properties (ADMETLab) | |
|---|---|
| Logs | -3.755 |
| Logd | 2.448 |
| Logp | 4.586 |
| F (20%) | 0.002 |
| F (30%) | 0.012 |
| Mdck | - |
| Ppb | 99.46% |
| Vdss | 0.809 |
| Fu | 1.57% |
| Cyp1a2-inh | 0.345 |
| Cyp1a2-sub | 0.896 |
| Cyp2c19-inh | 0.816 |
| Cyp2c19-sub | 0.882 |
| Cl | 0.673 |
| T12 | 0.044 |
| H-ht | 0.656 |
| Dili | 0.986 |
| Roa | 0.472 |
| Fdamdd | 0.508 |
| Skinsen | 0.103 |
| Ec | 0.003 |
| Ei | 0.006 |
| Respiratory | 0.574 |
| Bcf | 0.745 |
| Igc50 | 5.13 |
| Lc50 | 5.705 |
| Lc50dm | 5.433 |
| Nr-ar | 0.001 |
| Nr-ar-lbd | 0.452 |
| Nr-ahr | 0.131 |
| Nr-aromatase | 0.147 |
| Nr-er | 0.825 |
| Nr-er-lbd | 0.03 |
| Nr-ppar-gamma | 0.853 |
| Sr-are | 0.641 |
| Sr-atad5 | 0.008 |
| Sr-hse | 0.009 |
| Sr-mmp | 0.957 |
| Sr-p53 | 0.642 |
| Vol | 446.406 |
| Dense | 1.263 |
| Flex | 0.231 |
| Nstereo | 1 |
| Nongenotoxic carcinogenicity | 1 |
| Ld50 oral | 0 |
| Genotoxic carcinogenicity mutagenicity | 0 |
| Surechembl | 0 |
| Nonbiodegradable | 1 |
| Skin sensitization | 1 |
| Acute aquatic toxicity | - |
| Toxicophores | 1 |
| Qed | 0.275 |
| Synth | 3.171 |
| Fsp3 | 0.091 |
| Mce-18 | 76 |
| Natural product-likeness | -1.054 |
| Alarm nmr | 2 |
| Bms | 0 |
| Chelating | 0 |
| Pfizer | - |
| Gsk | Rejected |
| Goldentriangle | Rejected |