| General Information | |
|---|---|
| ZINC ID | ZINC000028898266 |
| Molecular Weight (Da) | 518 |
| SMILES | Cc1occc1S(=O)(=O)c1cc(Cl)ccc1S(=O)(=O)c1ccc([C@H](C)NS(C)(=O)=O)cc1 |
| Molecular Formula | C20Cl1N1O7S3 |
| Action | Inverse Agonist |
| Physicochemical Details | |
|---|---|
| Molar Refractivity | 119.779 |
| HBA | 7 |
| HBD | 1 |
| Rotatable Bonds | 7 |
| Heavy Atoms | 32 |
| LogP | 3.017 |
| Activity (Ki) in nM | 128.825 |
| Polar Surface Area (PSA) | 152.73 |
| 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 | 0.93597269 |
| Pharmacokinetic Properties (SwissADME) | |
|---|---|
| Number of aromatic heavy atoms | 17 |
| Fraction csp3 | 0.2 |
| Ilogp | 2.64 |
| Xlogp3 | 2.91 |
| Wlogp | 6.44 |
| Mlogp | 1.88 |
| Silicos-it log p | 2.46 |
| Consensus log p | 3.27 |
| Esol log s | -4.82 |
| Esol solubility (mg/ml) | 0.00791 |
| Esol solubility (mol/l) | 0.0000153 |
| Esol class | Moderately |
| Ali log s | -5.78 |
| Ali solubility (mg/ml) | 0.000863 |
| Ali solubility (mol/l) | 0.00000167 |
| Ali class | Moderately |
| Silicos-it logsw | -8.1 |
| Silicos-it solubility (mg/ml) | 0.00000411 |
| Silicos-it solubility (mol/l) | 7.94E-09 |
| Silicos-it class | Poorly soluble |
| Pgp substrate | |
| Log kp (cm/s) | -7.39 |
| Lipinski number of violations | 1 |
| Ghose number of violations | 2 |
| Veber number of violations | 1 |
| Egan number of violations | 2 |
| 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 | 4.21 |
| Pharmacokinetic Properties (ADMETLab) | |
|---|---|
| Logs | -4.369 |
| Logd | 2.47 |
| Logp | 3.112 |
| F (20%) | 0.001 |
| F (30%) | 0.002 |
| Mdck | - |
| Ppb | 97.30% |
| Vdss | 0.369 |
| Fu | 2.53% |
| Cyp1a2-inh | 0.11 |
| Cyp1a2-sub | 0.356 |
| Cyp2c19-inh | 0.561 |
| Cyp2c19-sub | 0.898 |
| Cl | 0.951 |
| T12 | 0.043 |
| H-ht | 0.953 |
| Dili | 0.998 |
| Roa | 0.055 |
| Fdamdd | 0.99 |
| Skinsen | 0.02 |
| Ec | 0.003 |
| Ei | 0.008 |
| Respiratory | 0.004 |
| Bcf | 0.05 |
| Igc50 | 3.156 |
| Lc50 | 3.595 |
| Lc50dm | 4.603 |
| Nr-ar | 0.002 |
| Nr-ar-lbd | 0.014 |
| Nr-ahr | 0.033 |
| Nr-aromatase | 0.022 |
| Nr-er | 0.083 |
| Nr-er-lbd | 0.005 |
| Nr-ppar-gamma | 0.008 |
| Sr-are | 0.515 |
| Sr-atad5 | 0.003 |
| Sr-hse | 0.002 |
| Sr-mmp | 0.756 |
| Sr-p53 | 0.002 |
| Vol | 450.982 |
| Dense | 1.146 |
| Flex | 0.304 |
| Nstereo | 1 |
| Nongenotoxic carcinogenicity | 1 |
| Ld50 oral | 0 |
| Genotoxic carcinogenicity mutagenicity | 0 |
| Surechembl | 0 |
| Nonbiodegradable | 1 |
| Skin sensitization | 0 |
| Acute aquatic toxicity | - |
| Toxicophores | 2 |
| Qed | 0.507 |
| Synth | 3.168 |
| Fsp3 | 0.2 |
| Mce-18 | 52 |
| Natural product-likeness | -1.235 |
| Alarm nmr | 2 |
| Bms | 0 |
| Chelating | 0 |
| Pfizer | - |
| Gsk | Rejected |
| Goldentriangle | Rejected |