| General Information | |
|---|---|
| ZINC ID | ZINC000299838655 |
| Molecular Weight (Da) | 437 |
| SMILES | COCCN1CC(S(=O)(=O)c2ccc3c(c2)nc(CC(C)(C)C)n3CCN(C)C)C1 |
| Molecular Formula | C22N4O3S1 |
| Action | Agonist |
| Physicochemical Details | |
|---|---|
| Molar Refractivity | 120.227 |
| HBA | 4 |
| HBD | 0 |
| Rotatable Bonds | 10 |
| Heavy Atoms | 30 |
| LogP | 2.868 |
| Activity (Ki) in nM | 46.774 |
| Polar Surface Area (PSA) | 76.05 |
| 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 | 0.32938876 |
| Pharmacokinetic Properties (SwissADME) | |
|---|---|
| Number of aromatic heavy atoms | 9 |
| Fraction csp3 | 0.68 |
| Ilogp | 3.92 |
| Xlogp3 | 2.4 |
| Wlogp | 2.99 |
| Mlogp | 1.68 |
| Silicos-it log p | 2.39 |
| Consensus log p | 2.68 |
| Esol log s | -3.62 |
| Esol solubility (mg/ml) | 1.04E-01 |
| Esol solubility (mol/l) | 2.39E-04 |
| Esol class | Soluble |
| Ali log s | -3.64 |
| Ali solubility (mg/ml) | 1.00E-01 |
| Ali solubility (mol/l) | 2.30E-04 |
| Ali class | Soluble |
| Silicos-it logsw | -5.31 |
| Silicos-it solubility (mg/ml) | 2.15E-03 |
| Silicos-it solubility (mol/l) | 4.92E-06 |
| Silicos-it class | Moderately soluble |
| Pgp substrate | |
| Log kp (cm/s) | -7.26 |
| 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 | 3.83 |
| Pharmacokinetic Properties (ADMETLab) | |
|---|---|
| Logs | -1.987 |
| Logd | 1.947 |
| Logp | 2.033 |
| F (20%) | 0.099 |
| F (30%) | 0.024 |
| Mdck | 1.16E-05 |
| Ppb | 0.6451 |
| Vdss | 1.509 |
| Fu | 0.5682 |
| Cyp1a2-inh | 0.007 |
| Cyp1a2-sub | 0.086 |
| Cyp2c19-inh | 0.05 |
| Cyp2c19-sub | 0.964 |
| Cl | 6.019 |
| T12 | 0.129 |
| H-ht | 0.846 |
| Dili | 0.984 |
| Roa | 0.394 |
| Fdamdd | 0.73 |
| Skinsen | 0.08 |
| Ec | 0.003 |
| Ei | 0.007 |
| Respiratory | 0.481 |
| Bcf | 0.112 |
| Igc50 | 2.257 |
| Lc50 | 2.893 |
| Lc50dm | 3.552 |
| Nr-ar | 0.057 |
| Nr-ar-lbd | 0.004 |
| Nr-ahr | 0.01 |
| Nr-aromatase | 0.003 |
| Nr-er | 0.113 |
| Nr-er-lbd | 0.01 |
| Nr-ppar-gamma | 0.012 |
| Sr-are | 0.114 |
| Sr-atad5 | 0.005 |
| Sr-hse | 0.004 |
| Sr-mmp | 0.01 |
| Sr-p53 | 0.006 |
| Vol | 441.72 |
| Dense | 0.988 |
| Flex | 16 |
| Nstereo | 0.625 |
| Nongenotoxic carcinogenicity | 0 |
| Ld50 oral | 0 |
| Genotoxic carcinogenicity mutagenicity | 0 |
| Surechembl | 0 |
| Nonbiodegradable | 0 |
| Skin sensitization | 3 |
| Acute aquatic toxicity | 2 |
| Toxicophores | 0 |
| Qed | 3 |
| Synth | 0.601 |
| Fsp3 | 2.768 |
| Mce-18 | 0.682 |
| Natural product-likeness | 49.73 |
| Alarm nmr | -1.676 |
| Bms | 1 |
| Chelating | 0 |
| Pfizer | 2 |
| Gsk | Accepted |
| Goldentriangle | Rejected |