| General Information | |
|---|---|
| ZINC ID | ZINC000095592520 |
| Molecular Weight (Da) | 395 |
| SMILES | Cc1ccc(S(=O)(=O)N(Cc2ccccc2)Cc2ccc(N(C)C)cc2)cc1 |
| Molecular Formula | C23N2O2S1 |
| Action | Inverse Agonist |
| Physicochemical Details | |
|---|---|
| Molar Refractivity | 116.704 |
| HBA | 2 |
| HBD | 0 |
| Rotatable Bonds | 7 |
| Heavy Atoms | 28 |
| LogP | 4.762 |
| Activity (Ki) in nM | 676.083 |
| Polar Surface Area (PSA) | 49 |
| 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 | 1.05839192 |
| Pharmacokinetic Properties (SwissADME) | |
|---|---|
| Number of aromatic heavy atoms | 18 |
| Fraction csp3 | 0.22 |
| Ilogp | 3.33 |
| Xlogp3 | 4.55 |
| Wlogp | 5.23 |
| Mlogp | 3.75 |
| Silicos-it log p | 3.48 |
| Consensus log p | 4.07 |
| Esol log s | -5.17 |
| Esol solubility (mg/ml) | 2.69E-03 |
| Esol solubility (mol/l) | 6.82E-06 |
| Esol class | Moderately |
| Ali log s | -5.3 |
| Ali solubility (mg/ml) | 1.97E-03 |
| Ali solubility (mol/l) | 4.99E-06 |
| Ali class | Moderately |
| Silicos-it logsw | -7.93 |
| Silicos-it solubility (mg/ml) | 4.67E-06 |
| Silicos-it solubility (mol/l) | 1.18E-08 |
| Silicos-it class | Poorly soluble |
| Pgp substrate | |
| Log kp (cm/s) | -5.48 |
| Lipinski number of violations | 0 |
| Ghose number of violations | 0 |
| Veber number of violations | 0 |
| Egan number of violations | 0 |
| Muegge number of violations | 0 |
| Bioavailability score | 0.55 |
| Pains number of alerts | 2 |
| Brenk number of alerts | 0 |
| Leadlikeness number of violations | 2 |
| Synthetic accessibility | 2.87 |
| Pharmacokinetic Properties (ADMETLab) | |
|---|---|
| Logs | -5.273 |
| Logd | 4.226 |
| Logp | 4.879 |
| F (20%) | 0.009 |
| F (30%) | 0.002 |
| Mdck | 2.41E-05 |
| Ppb | 0.985 |
| Vdss | 0.532 |
| Fu | 0.0119 |
| Cyp1a2-inh | 0.504 |
| Cyp1a2-sub | 0.763 |
| Cyp2c19-inh | 0.929 |
| Cyp2c19-sub | 0.714 |
| Cl | 12.245 |
| T12 | 0.084 |
| H-ht | 0.293 |
| Dili | 0.987 |
| Roa | 0.081 |
| Fdamdd | 0.062 |
| Skinsen | 0.031 |
| Ec | 0.004 |
| Ei | 0.404 |
| Respiratory | 0.139 |
| Bcf | 1.736 |
| Igc50 | 4.67 |
| Lc50 | 5.205 |
| Lc50dm | 5.363 |
| Nr-ar | 0.005 |
| Nr-ar-lbd | 0.106 |
| Nr-ahr | 0.115 |
| Nr-aromatase | 0.939 |
| Nr-er | 0.699 |
| Nr-er-lbd | 0.054 |
| Nr-ppar-gamma | 0.006 |
| Sr-are | 0.829 |
| Sr-atad5 | 0.011 |
| Sr-hse | 0.025 |
| Sr-mmp | 0.893 |
| Sr-p53 | 0.21 |
| Vol | 415.05 |
| Dense | 0.95 |
| Flex | 20 |
| Nstereo | 0.35 |
| Nongenotoxic carcinogenicity | 0 |
| Ld50 oral | 0 |
| Genotoxic carcinogenicity mutagenicity | 0 |
| Surechembl | 4 |
| Nonbiodegradable | 0 |
| Skin sensitization | 1 |
| Acute aquatic toxicity | 0 |
| Toxicophores | 0 |
| Qed | 1 |
| Synth | 0.594 |
| Fsp3 | 1.892 |
| Mce-18 | 0.217 |
| Natural product-likeness | 19 |
| Alarm nmr | -1.392 |
| Bms | 2 |
| Chelating | 0 |
| Pfizer | 0 |
| Gsk | Rejected |
| Goldentriangle | Rejected |