| General Information | |
|---|---|
| ZINC ID/ Molecule Name | ZINC000028898304 |
| Molecular Weight (Da) | 467 |
| SMILES | CNS(=O)(=O)c1cc(Cl)ccc1S(=O)(=O)c1ccc([C@H](C)NS(C)(=O)=O)cc1 |
| Molecular Formula | C16Cl1N2O6S3 |
| Action | Inverse Agonist |
| Physicochemical Details | |
|---|---|
| ZINC ID/ Molecule Name | ZINC000028898304 |
| Molar Refractivity | 107.757 |
| HBA | 6 |
| HBD | 2 |
| Rotatable Bonds | 7 |
| Heavy Atoms | 28 |
| LogP | 1.804 |
| Activity (Ki) in nM | 1258.93 |
| Polar Surface Area (PSA) | 151.62 |
| Pharmacokinetic Properties | |
|---|---|
| ZINC ID/ Molecule Name | ZINC000028898304 |
| 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 | - |
| Oatp2b1 inhibitor | - |
| Oatp1b1 inhibitor | + |
| Oatp1b3 inhibitor | + |
| Mate1 inhibitor | - |
| Oct2 inhibitor | - |
| Bsep inhibitor | + |
| 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 | 0.65555268 |
| Pharmacokinetic Properties | |
|---|---|
| Number of aromatic heavy atoms | 12 |
| Fraction csp3 | 0.25 |
| Ilogp | 1.68 |
| Xlogp3 | 1.61 |
| Wlogp | 4.61 |
| Mlogp | 1.26 |
| Silicos-it log p | 0.72 |
| Consensus log p | 1.98 |
| Esol log s | -3.6 |
| Esol solubility (mg/ml) | 0.116 |
| Esol solubility (mol/l) | 0.000248 |
| Esol class | Soluble |
| Ali log s | -4.41 |
| Ali solubility (mg/ml) | 0.0183 |
| Ali solubility (mol/l) | 0.0000393 |
| Ali class | Moderately |
| Silicos-it logsw | -6.48 |
| Silicos-it solubility (mg/ml) | 0.000155 |
| Silicos-it solubility (mol/l) | 0.00000033 |
| Silicos-it class | Poorly soluble |
| Pgp substrate | |
| Log kp (cm/s) | -8.01 |
| Lipinski number of violations | 0 |
| Ghose number of violations | 0 |
| Veber number of violations | 1 |
| Egan number of violations | 1 |
| Muegge number of violations | 1 |
| Bioavailability score | 0.55 |
| Pains number of alerts | 0 |
| Brenk number of alerts | 0 |
| Leadlikeness number of violations | 1 |
| Synthetic accessibility | 3.61 |
| Pharmacokinetic Properties | |
|---|---|
| Logs | -3.285 |
| Logd | 1.137 |
| Logp | 1.896 |
| F (20%) | 0.002 |
| F (30%) | 0.003 |
| Mdck | - |
| Ppb | 94.82% |
| Vdss | 0.278 |
| Fu | 6.55% |
| Cyp1a2-inh | 0.078 |
| Cyp1a2-sub | 0.371 |
| Cyp2c19-inh | 0.162 |
| Cyp2c19-sub | 0.673 |
| Cl | 1.919 |
| T12 | 0.037 |
| H-ht | 0.921 |
| Dili | 0.997 |
| Roa | 0.022 |
| Fdamdd | 0.99 |
| Skinsen | 0.036 |
| Ec | 0.003 |
| Ei | 0.008 |
| Respiratory | 0.006 |
| Bcf | 0.073 |
| Igc50 | 2.788 |
| Lc50 | 3.468 |
| Lc50dm | 4.225 |
| Nr-ar | 0.003 |
| Nr-ar-lbd | 0.006 |
| Nr-ahr | 0.018 |
| Nr-aromatase | 0.006 |
| Nr-er | 0.089 |
| Nr-er-lbd | 0.005 |
| Nr-ppar-gamma | 0.006 |
| Sr-are | 0.231 |
| Sr-atad5 | 0.004 |
| Sr-hse | 0.002 |
| Sr-mmp | 0.313 |
| Sr-p53 | 0.003 |
| Vol | 397.834 |
| Dense | 1.171 |
| Flex | 0.389 |
| Nstereo | 1 |
| Nongenotoxic carcinogenicity | 1 |
| Ld50 oral | 0 |
| Genotoxic carcinogenicity mutagenicity | 0 |
| Surechembl | 0 |
| Nonbiodegradable | 1 |
| Skin sensitization | 0 |
| Acute aquatic toxicity | - |
| Toxicophores | 1 |
| Qed | 0.639 |
| Synth | 2.893 |
| Fsp3 | 0.25 |
| Mce-18 | 42 |
| Natural product-likeness | -1.641 |
| Alarm nmr | 2 |
| Bms | 0 |
| Chelating | 0 |
| Pfizer | - |
| Gsk | Rejected |
| Goldentriangle | Accepted |