| General Information | |
|---|---|
| ZINC ID | ZINC000028898250 |
| Molecular Weight (Da) | 480 |
| SMILES | CCCS(=O)(=O)c1cc(Cl)ccc1S(=O)(=O)c1ccc([C@H](C)NS(C)(=O)=O)cc1 |
| Molecular Formula | C18Cl1N1O6S3 |
| Action | Inverse Agonist |
| Physicochemical Details | |
|---|---|
| Molar Refractivity | 113.73 |
| HBA | 6 |
| HBD | 1 |
| Rotatable Bonds | 8 |
| Heavy Atoms | 29 |
| LogP | 3.291 |
| Activity (Ki) in nM | 309.03 |
| Polar Surface Area (PSA) | 139.59 |
| 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 | 0.66990816 |
| Pharmacokinetic Properties (SwissADME) | |
|---|---|
| Number of aromatic heavy atoms | 12 |
| Fraction csp3 | 0.33 |
| Ilogp | 2.3 |
| Xlogp3 | 2.78 |
| Wlogp | 5.88 |
| Mlogp | 2.52 |
| Silicos-it log p | 2.27 |
| Consensus log p | 3.15 |
| Esol log s | -4.35 |
| Esol solubility (mg/ml) | 0.0217 |
| Esol solubility (mol/l) | 0.0000451 |
| Esol class | Moderately |
| Ali log s | -5.37 |
| Ali solubility (mg/ml) | 0.00206 |
| Ali solubility (mol/l) | 0.00000429 |
| Ali class | Moderately |
| Silicos-it logsw | -7.22 |
| Silicos-it solubility (mg/ml) | 0.0000289 |
| Silicos-it solubility (mol/l) | 6.01E-08 |
| Silicos-it class | Poorly soluble |
| Pgp substrate | |
| Log kp (cm/s) | -7.25 |
| Lipinski number of violations | 0 |
| Ghose number of violations | 2 |
| Veber number of violations | 0 |
| Egan number of violations | 2 |
| 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 | 3.86 |
| Pharmacokinetic Properties (ADMETLab) | |
|---|---|
| Logs | -3.784 |
| Logd | 1.907 |
| Logp | 2.639 |
| F (20%) | 0.001 |
| F (30%) | 0.002 |
| Mdck | - |
| Ppb | 95.21% |
| Vdss | 0.295 |
| Fu | 5.54% |
| Cyp1a2-inh | 0.097 |
| Cyp1a2-sub | 0.501 |
| Cyp2c19-inh | 0.28 |
| Cyp2c19-sub | 0.904 |
| Cl | 1.428 |
| T12 | 0.033 |
| H-ht | 0.956 |
| Dili | 0.997 |
| Roa | 0.048 |
| Fdamdd | 0.982 |
| Skinsen | 0.033 |
| Ec | 0.003 |
| Ei | 0.01 |
| Respiratory | 0.004 |
| Bcf | 0.265 |
| Igc50 | 3.456 |
| Lc50 | 3.789 |
| Lc50dm | 4.304 |
| Nr-ar | 0.002 |
| Nr-ar-lbd | 0.014 |
| Nr-ahr | 0.023 |
| Nr-aromatase | 0.019 |
| Nr-er | 0.066 |
| Nr-er-lbd | 0.005 |
| Nr-ppar-gamma | 0.011 |
| Sr-are | 0.379 |
| Sr-atad5 | 0.004 |
| Sr-hse | 0.003 |
| Sr-mmp | 0.516 |
| Sr-p53 | 0.004 |
| Vol | 421.429 |
| Dense | 1.137 |
| Flex | 0.444 |
| 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 | 0.622 |
| Synth | 2.907 |
| Fsp3 | 0.333 |
| Mce-18 | 42 |
| Natural product-likeness | -1.612 |
| Alarm nmr | 2 |
| Bms | 0 |
| Chelating | 0 |
| Pfizer | - |
| Gsk | Rejected |
| Goldentriangle | Accepted |