| General Information | |
|---|---|
| ZINC ID | ZINC000095589546 |
| Molecular Weight (Da) | 430 |
| SMILES | CCN(CC)c1ccc(CN(c2ncc(C)s2)S(=O)(=O)c2ccc(C)cc2)cc1 |
| Molecular Formula | C22N3O2S2 |
| Action | Inverse Agonist |
| Physicochemical Details | |
|---|---|
| Molar Refractivity | 121.956 |
| HBA | 3 |
| HBD | 0 |
| Rotatable Bonds | 8 |
| Heavy Atoms | 29 |
| LogP | 4.551 |
| Activity (Ki) in nM | 338.844 |
| Polar Surface Area (PSA) | 90.13 |
| 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 | 0.96209847 |
| Pharmacokinetic Properties (SwissADME) | |
|---|---|
| Number of aromatic heavy atoms | 17 |
| Fraction csp3 | 0.32 |
| Ilogp | 3.83 |
| Xlogp3 | 5.11 |
| Wlogp | 5.93 |
| Mlogp | 2.62 |
| Silicos-it log p | 4.46 |
| Consensus log p | 4.39 |
| Esol log s | -5.63 |
| Esol solubility (mg/ml) | 0.00101 |
| Esol solubility (mol/l) | 0.00000235 |
| Esol class | Moderately |
| Ali log s | -6.75 |
| Ali solubility (mg/ml) | 0.000077 |
| Ali solubility (mol/l) | 0.00000017 |
| Ali class | Poorly sol |
| Silicos-it logsw | -7.58 |
| Silicos-it solubility (mg/ml) | 0.0000112 |
| Silicos-it solubility (mol/l) | 0.00000002 |
| Silicos-it class | Poorly soluble |
| Pgp substrate | |
| Log kp (cm/s) | -5.29 |
| Lipinski number of violations | 0 |
| Ghose number of violations | 1 |
| Veber number of violations | 0 |
| Egan number of violations | 1 |
| Muegge number of violations | 1 |
| Bioavailability score | 0.55 |
| Pains number of alerts | 2 |
| Brenk number of alerts | 0 |
| Leadlikeness number of violations | 3 |
| Synthetic accessibility | 3.76 |
| Pharmacokinetic Properties (ADMETLab) | |
|---|---|
| Logs | -7.005 |
| Logd | 4.185 |
| Logp | 5.673 |
| F (20%) | 0.069 |
| F (30%) | 0.093 |
| Mdck | - |
| Ppb | 99.56% |
| Vdss | 0.858 |
| Fu | 0.68% |
| Cyp1a2-inh | 0.282 |
| Cyp1a2-sub | 0.92 |
| Cyp2c19-inh | 0.945 |
| Cyp2c19-sub | 0.8 |
| Cl | 4.043 |
| T12 | 0.027 |
| H-ht | 0.628 |
| Dili | 0.991 |
| Roa | 0.5 |
| Fdamdd | 0.102 |
| Skinsen | 0.043 |
| Ec | 0.003 |
| Ei | 0.013 |
| Respiratory | 0.711 |
| Bcf | 1.411 |
| Igc50 | 4.404 |
| Lc50 | 5.432 |
| Lc50dm | 6.123 |
| Nr-ar | 0.001 |
| Nr-ar-lbd | 0.005 |
| Nr-ahr | 0.491 |
| Nr-aromatase | 0.933 |
| Nr-er | 0.799 |
| Nr-er-lbd | 0.016 |
| Nr-ppar-gamma | 0.245 |
| Sr-are | 0.839 |
| Sr-atad5 | 0.056 |
| Sr-hse | 0.007 |
| Sr-mmp | 0.827 |
| Sr-p53 | 0.006 |
| Vol | 429.896 |
| Dense | 0.998 |
| Flex | 0.421 |
| Nstereo | 0 |
| Nongenotoxic carcinogenicity | 0 |
| Ld50 oral | 0 |
| Genotoxic carcinogenicity mutagenicity | 4 |
| Surechembl | 0 |
| Nonbiodegradable | 1 |
| Skin sensitization | 0 |
| Acute aquatic toxicity | - |
| Toxicophores | 3 |
| Qed | 0.505 |
| Synth | 2.444 |
| Fsp3 | 0.318 |
| Mce-18 | 20 |
| Natural product-likeness | -1.845 |
| Alarm nmr | 4 |
| Bms | 0 |
| Chelating | 0 |
| Pfizer | - |
| Gsk | Rejected |
| Goldentriangle | Accepted |