| General Information | |
|---|---|
| ZINC ID | ZINC000001561395 |
| Molecular Weight (Da) | 464 |
| SMILES | Cc1ccc(S(=O)(=O)N(CCc2ccc(Cl)cc2)S(=O)(=O)c2ccc(C)cc2)cc1 |
| Molecular Formula | C22Cl1N1O4S2 |
| Action | Inverse Agonist |
| Physicochemical Details | |
|---|---|
| Molar Refractivity | 120.683 |
| HBA | 4 |
| HBD | 0 |
| Rotatable Bonds | 7 |
| Heavy Atoms | 30 |
| LogP | 5.64 |
| Activity (Ki) in nM | 190.546 |
| Polar Surface Area (PSA) | 88.28 |
| 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 | 0.97202193 |
| Pharmacokinetic Properties (SwissADME) | |
|---|---|
| Number of aromatic heavy atoms | 18 |
| Fraction csp3 | 0.18 |
| Ilogp | 3.54 |
| Xlogp3 | 5.51 |
| Wlogp | 6.74 |
| Mlogp | 3.86 |
| Silicos-it log p | 3.8 |
| Consensus log p | 4.69 |
| Esol log s | -6.17 |
| Esol solubility (mg/ml) | 3.14E-04 |
| Esol solubility (mol/l) | 6.76E-07 |
| Esol class | Poorly sol |
| Ali log s | -7.12 |
| Ali solubility (mg/ml) | 3.50E-05 |
| Ali solubility (mol/l) | 7.54E-08 |
| Ali class | Poorly sol |
| Silicos-it logsw | -8.68 |
| Silicos-it solubility (mg/ml) | 9.72E-07 |
| Silicos-it solubility (mol/l) | 2.09E-09 |
| Silicos-it class | Poorly soluble |
| Pgp substrate | |
| Log kp (cm/s) | -5.22 |
| 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 | 0 |
| Brenk number of alerts | 0 |
| Leadlikeness number of violations | 2 |
| Synthetic accessibility | 3.29 |
| Pharmacokinetic Properties (ADMETLab) | |
|---|---|
| Logs | -6.91 |
| Logd | 4.28 |
| Logp | 5.495 |
| F (20%) | 0.004 |
| F (30%) | 0.153 |
| Mdck | 1.34E-05 |
| Ppb | 0.9983 |
| Vdss | 0.292 |
| Fu | 0.0177 |
| Cyp1a2-inh | 0.467 |
| Cyp1a2-sub | 0.275 |
| Cyp2c19-inh | 0.89 |
| Cyp2c19-sub | 0.394 |
| Cl | 4.789 |
| T12 | 0.023 |
| H-ht | 0.579 |
| Dili | 0.999 |
| Roa | 0.222 |
| Fdamdd | 0.294 |
| Skinsen | 0.007 |
| Ec | 0.003 |
| Ei | 0.232 |
| Respiratory | 0.009 |
| Bcf | 1.624 |
| Igc50 | 4.891 |
| Lc50 | 5.512 |
| Lc50dm | 4.861 |
| Nr-ar | 0 |
| Nr-ar-lbd | 0.06 |
| Nr-ahr | 0.11 |
| Nr-aromatase | 0.884 |
| Nr-er | 0.411 |
| Nr-er-lbd | 0.017 |
| Nr-ppar-gamma | 0.047 |
| Sr-are | 0.808 |
| Sr-atad5 | 0.002 |
| Sr-hse | 0.085 |
| Sr-mmp | 0.933 |
| Sr-p53 | 0.007 |
| Vol | 438.057 |
| Dense | 1.057 |
| Flex | 22 |
| Nstereo | 0.318 |
| Nongenotoxic carcinogenicity | 0 |
| Ld50 oral | 1 |
| Genotoxic carcinogenicity mutagenicity | 0 |
| Surechembl | 0 |
| Nonbiodegradable | 0 |
| Skin sensitization | 2 |
| Acute aquatic toxicity | 0 |
| Toxicophores | 1 |
| Qed | 0 |
| Synth | 0.514 |
| Fsp3 | 2.129 |
| Mce-18 | 0.182 |
| Natural product-likeness | 22 |
| Alarm nmr | -0.835 |
| Bms | 1 |
| Chelating | 0 |
| Pfizer | 0 |
| Gsk | Rejected |
| Goldentriangle | Rejected |