| General Information | |
|---|---|
| ZINC ID | ZINC000095587607 |
| Molecular Weight (Da) | 365 |
| SMILES | Cc1ccc(S(=O)(=O)N(CCc2ccccc2)Cc2ccccc2)cc1 |
| Molecular Formula | C22N1O2S1 |
| Action | Inverse Agonist |
| Physicochemical Details | |
|---|---|
| Molar Refractivity | 107.03 |
| HBA | 2 |
| HBD | 0 |
| Rotatable Bonds | 7 |
| Heavy Atoms | 26 |
| LogP | 4.921 |
| Activity (Ki) in nM | 758.578 |
| Polar Surface Area (PSA) | 45.76 |
| 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 | 1.05958318 |
| Pharmacokinetic Properties (SwissADME) | |
|---|---|
| Number of aromatic heavy atoms | 18 |
| Fraction csp3 | 0.18 |
| Ilogp | 3.47 |
| Xlogp3 | 4.88 |
| Wlogp | 5.36 |
| Mlogp | 4.12 |
| Silicos-it log p | 4.18 |
| Consensus log p | 4.4 |
| Esol log s | -5.23 |
| Esol solubility (mg/ml) | 2.15E-03 |
| Esol solubility (mol/l) | 5.88E-06 |
| Esol class | Moderately |
| Ali log s | -5.58 |
| Ali solubility (mg/ml) | 9.70E-04 |
| Ali solubility (mol/l) | 2.65E-06 |
| Ali class | Moderately |
| Silicos-it logsw | -8.24 |
| Silicos-it solubility (mg/ml) | 2.09E-06 |
| Silicos-it solubility (mol/l) | 5.71E-09 |
| Silicos-it class | Poorly soluble |
| Pgp substrate | |
| Log kp (cm/s) | -5.06 |
| 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 | 0 |
| Brenk number of alerts | 0 |
| Leadlikeness number of violations | 2 |
| Synthetic accessibility | 2.87 |
| Pharmacokinetic Properties (ADMETLab) | |
|---|---|
| Logs | -5.608 |
| Logd | 4.329 |
| Logp | 4.876 |
| F (20%) | 0.994 |
| F (30%) | 0.272 |
| Mdck | 1.88E-05 |
| Ppb | 0.9878 |
| Vdss | 0.481 |
| Fu | 0.0123 |
| Cyp1a2-inh | 0.44 |
| Cyp1a2-sub | 0.673 |
| Cyp2c19-inh | 0.95 |
| Cyp2c19-sub | 0.181 |
| Cl | 10.107 |
| T12 | 0.084 |
| H-ht | 0.571 |
| Dili | 0.984 |
| Roa | 0.108 |
| Fdamdd | 0.16 |
| Skinsen | 0.03 |
| Ec | 0.004 |
| Ei | 0.261 |
| Respiratory | 0.019 |
| Bcf | 1.487 |
| Igc50 | 4.624 |
| Lc50 | 5.068 |
| Lc50dm | 4.885 |
| Nr-ar | 0.006 |
| Nr-ar-lbd | 0.095 |
| Nr-ahr | 0.03 |
| Nr-aromatase | 0.711 |
| Nr-er | 0.45 |
| Nr-er-lbd | 0.017 |
| Nr-ppar-gamma | 0.006 |
| Sr-are | 0.636 |
| Sr-atad5 | 0.005 |
| Sr-hse | 0.221 |
| Sr-mmp | 0.79 |
| Sr-p53 | 0.005 |
| Vol | 386.757 |
| Dense | 0.944 |
| Flex | 20 |
| Nstereo | 0.35 |
| Nongenotoxic carcinogenicity | 0 |
| Ld50 oral | 0 |
| Genotoxic carcinogenicity mutagenicity | 0 |
| Surechembl | 0 |
| Nonbiodegradable | 0 |
| Skin sensitization | 1 |
| Acute aquatic toxicity | 0 |
| Toxicophores | 0 |
| Qed | 0 |
| Synth | 0.621 |
| Fsp3 | 1.73 |
| Mce-18 | 0.182 |
| Natural product-likeness | 17 |
| Alarm nmr | -1.325 |
| Bms | 1 |
| Chelating | 0 |
| Pfizer | 0 |
| Gsk | Rejected |
| Goldentriangle | Rejected |