| General Information | |
|---|---|
| ZINC ID | ZINC000028876343 |
| Molecular Weight (Da) | 452 |
| SMILES | O=C(Nc1ccccc1)C1=NS(=O)(=O)N(Cc2ccccc2)C(c2ccc(Cl)cc2)=C1 |
| Molecular Formula | C23Cl1N3O3S1 |
| Action | Agonist |
| Physicochemical Details | |
|---|---|
| Molar Refractivity | 121.743 |
| HBA | 4 |
| HBD | 1 |
| Rotatable Bonds | 5 |
| Heavy Atoms | 31 |
| LogP | 3.837 |
| Activity (Ki) in nM | 5754.4 |
| Polar Surface Area (PSA) | 87.22 |
| 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 | 1.07447886 |
| Pharmacokinetic Properties (SwissADME) | |
|---|---|
| Number of aromatic heavy atoms | 18 |
| Fraction csp3 | 0.04 |
| Ilogp | 2.78 |
| Xlogp3 | 4.17 |
| Wlogp | 4.5 |
| Mlogp | 3.75 |
| Silicos-it log p | 3.67 |
| Consensus log p | 3.77 |
| Esol log s | -5.3 |
| Esol solubility (mg/ml) | 0.00225 |
| Esol solubility (mol/l) | 0.00000498 |
| Esol class | Moderately |
| Ali log s | -5.71 |
| Ali solubility (mg/ml) | 0.000881 |
| Ali solubility (mol/l) | 0.00000195 |
| Ali class | Moderately |
| Silicos-it logsw | -8.2 |
| Silicos-it solubility (mg/ml) | 0.00000284 |
| Silicos-it solubility (mol/l) | 6.30E-09 |
| Silicos-it class | Poorly soluble |
| Pgp substrate | |
| Log kp (cm/s) | -6.1 |
| Lipinski number of violations | 0 |
| Ghose number of violations | 1 |
| Veber number of violations | 0 |
| Egan number of violations | 0 |
| Muegge number of violations | 0 |
| Bioavailability score | 0.55 |
| Pains number of alerts | 0 |
| Brenk number of alerts | 0 |
| Leadlikeness number of violations | 2 |
| Synthetic accessibility | 4.08 |
| Pharmacokinetic Properties (ADMETLab) | |
|---|---|
| Logs | -5.688 |
| Logd | 3.044 |
| Logp | 4.693 |
| F (20%) | 0.007 |
| F (30%) | 0.015 |
| Mdck | - |
| Ppb | 100.60% |
| Vdss | 0.42 |
| Fu | 0.53% |
| Cyp1a2-inh | 0.519 |
| Cyp1a2-sub | 0.136 |
| Cyp2c19-inh | 0.961 |
| Cyp2c19-sub | 0.123 |
| Cl | 0.735 |
| T12 | 0.152 |
| H-ht | 0.499 |
| Dili | 0.996 |
| Roa | 0.098 |
| Fdamdd | 0.238 |
| Skinsen | 0.297 |
| Ec | 0.003 |
| Ei | 0.021 |
| Respiratory | 0.098 |
| Bcf | 1.156 |
| Igc50 | 4.675 |
| Lc50 | 5.565 |
| Lc50dm | 4.566 |
| Nr-ar | 0 |
| Nr-ar-lbd | 0.104 |
| Nr-ahr | 0.577 |
| Nr-aromatase | 0.438 |
| Nr-er | 0.448 |
| Nr-er-lbd | 0.004 |
| Nr-ppar-gamma | 0.835 |
| Sr-are | 0.896 |
| Sr-atad5 | 0.008 |
| Sr-hse | 0.064 |
| Sr-mmp | 0.986 |
| Sr-p53 | 0.657 |
| Vol | 433.582 |
| Dense | 1.04 |
| Flex | 0.222 |
| Nstereo | 0 |
| Nongenotoxic carcinogenicity | 1 |
| Ld50 oral | 0 |
| Genotoxic carcinogenicity mutagenicity | 1 |
| Surechembl | 0 |
| Nonbiodegradable | 1 |
| Skin sensitization | 4 |
| Acute aquatic toxicity | - |
| Toxicophores | 1 |
| Qed | 0.619 |
| Synth | 2.577 |
| Fsp3 | 0.043 |
| Mce-18 | 46 |
| Natural product-likeness | -1.172 |
| Alarm nmr | 1 |
| Bms | 0 |
| Chelating | 0 |
| Pfizer | - |
| Gsk | Rejected |
| Goldentriangle | Accepted |