| General Information | |
|---|---|
| ZINC ID | ZINC000299837689 |
| Molecular Weight (Da) | 404 |
| SMILES | CN1CCC(S(=O)(=O)c2ccc3c(c2)nc(CC(C)(C)C)n3CC2CC2)CC1 |
| Molecular Formula | C22N3O2S1 |
| Action | Agonist |
| Physicochemical Details | |
|---|---|
| Molar Refractivity | 112.837 |
| HBA | 3 |
| HBD | 0 |
| Rotatable Bonds | 6 |
| Heavy Atoms | 28 |
| LogP | 3.805 |
| Activity (Ki) in nM | 37.154 |
| Polar Surface Area (PSA) | 63.58 |
| 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 | 0.41305461 |
| Pharmacokinetic Properties (SwissADME) | |
|---|---|
| Number of aromatic heavy atoms | 9 |
| Fraction csp3 | 0.68 |
| Ilogp | 3.59 |
| Xlogp3 | 3.97 |
| Wlogp | 4.54 |
| Mlogp | 3.29 |
| Silicos-it log p | 3.41 |
| Consensus log p | 3.76 |
| Esol log s | -4.69 |
| Esol solubility (mg/ml) | 8.33E-03 |
| Esol solubility (mol/l) | 2.06E-05 |
| Esol class | Moderately |
| Ali log s | -5.01 |
| Ali solubility (mg/ml) | 3.98E-03 |
| Ali solubility (mol/l) | 9.86E-06 |
| Ali class | Moderately |
| Silicos-it logsw | -5.43 |
| Silicos-it solubility (mg/ml) | 1.50E-03 |
| Silicos-it solubility (mol/l) | 3.72E-06 |
| Silicos-it class | Moderately soluble |
| Pgp substrate | |
| Log kp (cm/s) | -5.94 |
| 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 | 3.6 |
| Pharmacokinetic Properties (ADMETLab) | |
|---|---|
| Logs | -4.277 |
| Logd | 3.372 |
| Logp | 3.834 |
| F (20%) | 0.005 |
| F (30%) | 0.002 |
| Mdck | 1.51E-05 |
| Ppb | 0.6465 |
| Vdss | 1.974 |
| Fu | 0.4094 |
| Cyp1a2-inh | 0.035 |
| Cyp1a2-sub | 0.284 |
| Cyp2c19-inh | 0.248 |
| Cyp2c19-sub | 0.944 |
| Cl | 5.322 |
| T12 | 0.071 |
| H-ht | 0.907 |
| Dili | 0.961 |
| Roa | 0.752 |
| Fdamdd | 0.947 |
| Skinsen | 0.042 |
| Ec | 0.003 |
| Ei | 0.008 |
| Respiratory | 0.87 |
| Bcf | 0.795 |
| Igc50 | 3.354 |
| Lc50 | 3.772 |
| Lc50dm | 4.161 |
| Nr-ar | 0.035 |
| Nr-ar-lbd | 0.015 |
| Nr-ahr | 0.027 |
| Nr-aromatase | 0.018 |
| Nr-er | 0.109 |
| Nr-er-lbd | 0.01 |
| Nr-ppar-gamma | 0.009 |
| Sr-are | 0.149 |
| Sr-atad5 | 0.002 |
| Sr-hse | 0.013 |
| Sr-mmp | 0.067 |
| Sr-p53 | 0.008 |
| Vol | 413.376 |
| Dense | 0.975 |
| Flex | 21 |
| Nstereo | 0.286 |
| Nongenotoxic carcinogenicity | 0 |
| Ld50 oral | 0 |
| Genotoxic carcinogenicity mutagenicity | 0 |
| Surechembl | 0 |
| Nonbiodegradable | 0 |
| Skin sensitization | 1 |
| Acute aquatic toxicity | 1 |
| Toxicophores | 0 |
| Qed | 3 |
| Synth | 0.76 |
| Fsp3 | 2.696 |
| Mce-18 | 0.682 |
| Natural product-likeness | 63.243 |
| Alarm nmr | -1.461 |
| Bms | 1 |
| Chelating | 0 |
| Pfizer | 1 |
| Gsk | Rejected |
| Goldentriangle | Rejected |