| General Information | |
|---|---|
| ZINC ID | ZINC000028955361 |
| Molecular Weight (Da) | 416 |
| SMILES | C=CCN1Cc2c(n(S(=O)(=O)CC)c3ccc(C(=O)N4CCC(C)CC4)cc23)C1 |
| Molecular Formula | C22N3O3S1 |
| Action | Agonist |
| Physicochemical Details | |
|---|---|
| Molar Refractivity | 114.264 |
| HBA | 3 |
| HBD | 0 |
| Rotatable Bonds | 5 |
| Heavy Atoms | 29 |
| LogP | 3.268 |
| Activity (Ki) in nM | 263.027 |
| Polar Surface Area (PSA) | 71 |
| 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 | 0.43672996 |
| Pharmacokinetic Properties (SwissADME) | |
|---|---|
| Number of aromatic heavy atoms | 9 |
| Fraction csp3 | 0.5 |
| Ilogp | 3.41 |
| Xlogp3 | 2.87 |
| Wlogp | 3.23 |
| Mlogp | 3.14 |
| Silicos-it log p | 2.6 |
| Consensus log p | 3.05 |
| Esol log s | -4.06 |
| Esol solubility (mg/ml) | 0.0363 |
| Esol solubility (mol/l) | 0.0000875 |
| Esol class | Moderately |
| Ali log s | -4.02 |
| Ali solubility (mg/ml) | 0.0396 |
| Ali solubility (mol/l) | 0.0000954 |
| Ali class | Moderately |
| Silicos-it logsw | -4.65 |
| Silicos-it solubility (mg/ml) | 0.00926 |
| Silicos-it solubility (mol/l) | 0.0000223 |
| Silicos-it class | Moderately soluble |
| Pgp substrate | |
| Log kp (cm/s) | -6.8 |
| 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 | 1 |
| Leadlikeness number of violations | 1 |
| Synthetic accessibility | 3.5 |
| Pharmacokinetic Properties (ADMETLab) | |
|---|---|
| Logs | -3.951 |
| Logd | 3.102 |
| Logp | 3.616 |
| F (20%) | 0.896 |
| F (30%) | 0.207 |
| Mdck | - |
| Ppb | 73.89% |
| Vdss | 1.93 |
| Fu | 55.35% |
| Cyp1a2-inh | 0.108 |
| Cyp1a2-sub | 0.487 |
| Cyp2c19-inh | 0.324 |
| Cyp2c19-sub | 0.79 |
| Cl | 5.896 |
| T12 | 0.454 |
| H-ht | 0.892 |
| Dili | 0.856 |
| Roa | 0.08 |
| Fdamdd | 0.932 |
| Skinsen | 0.136 |
| Ec | 0.003 |
| Ei | 0.012 |
| Respiratory | 0.605 |
| Bcf | 0.882 |
| Igc50 | 3.204 |
| Lc50 | 5.318 |
| Lc50dm | 4.034 |
| Nr-ar | 0.008 |
| Nr-ar-lbd | 0.007 |
| Nr-ahr | 0.098 |
| Nr-aromatase | 0.053 |
| Nr-er | 0.214 |
| Nr-er-lbd | 0.846 |
| Nr-ppar-gamma | 0.079 |
| Sr-are | 0.425 |
| Sr-atad5 | 0.016 |
| Sr-hse | 0.403 |
| Sr-mmp | 0.041 |
| Sr-p53 | 0.604 |
| Vol | 416.894 |
| Dense | 0.996 |
| Flex | 0.25 |
| Nstereo | 0 |
| Nongenotoxic carcinogenicity | 0 |
| Ld50 oral | 0 |
| Genotoxic carcinogenicity mutagenicity | 0 |
| Surechembl | 0 |
| Nonbiodegradable | 0 |
| Skin sensitization | 0 |
| Acute aquatic toxicity | - |
| Toxicophores | 3 |
| Qed | 0.704 |
| Synth | 2.845 |
| Fsp3 | 0.5 |
| Mce-18 | 60.606 |
| Natural product-likeness | -1.173 |
| Alarm nmr | 1 |
| Bms | 0 |
| Chelating | 0 |
| Pfizer | - |
| Gsk | Rejected |
| Goldentriangle | Accepted |