| General Information | |
|---|---|
| ZINC ID | ZINC000115888680 |
| Molecular Weight (Da) | 362 |
| SMILES | CC(C)(C)Cc1nc2cc(S(=O)(=O)C3CNC3)ccc2n1CC1CC1 |
| Molecular Formula | C19N3O2S1 |
| Action | Agonist |
| Physicochemical Details | |
|---|---|
| Molar Refractivity | 97.812 |
| HBA | 3 |
| HBD | 0 |
| Rotatable Bonds | 6 |
| Heavy Atoms | 25 |
| LogP | 3.144 |
| Activity (Ki) in nM | 8.913 |
| Polar Surface Area (PSA) | 72.37 |
| 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 | 0.65332979 |
| Pharmacokinetic Properties (SwissADME) | |
|---|---|
| Number of aromatic heavy atoms | 9 |
| Fraction csp3 | 0.63 |
| Ilogp | 2.9 |
| Xlogp3 | 2.79 |
| Wlogp | 3.42 |
| Mlogp | 2.62 |
| Silicos-it log p | 2.97 |
| Consensus log p | 2.94 |
| Esol log s | -3.71 |
| Esol solubility (mg/ml) | 7.06E-02 |
| Esol solubility (mol/l) | 1.95E-04 |
| Esol class | Soluble |
| Ali log s | -3.97 |
| Ali solubility (mg/ml) | 3.91E-02 |
| Ali solubility (mol/l) | 1.08E-04 |
| Ali class | Soluble |
| Silicos-it logsw | -5.23 |
| Silicos-it solubility (mg/ml) | 2.11E-03 |
| Silicos-it solubility (mol/l) | 5.83E-06 |
| Silicos-it class | Moderately soluble |
| Pgp substrate | |
| Log kp (cm/s) | -6.52 |
| 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 | 1 |
| Synthetic accessibility | 3.14 |
| Pharmacokinetic Properties (ADMETLab) | |
|---|---|
| Logs | -3.369 |
| Logd | 2.685 |
| Logp | 2.985 |
| F (20%) | 0.001 |
| F (30%) | 0.002 |
| Mdck | 2.55E-05 |
| Ppb | 0.4795 |
| Vdss | 1.731 |
| Fu | 0.553 |
| Cyp1a2-inh | 0.069 |
| Cyp1a2-sub | 0.09 |
| Cyp2c19-inh | 0.412 |
| Cyp2c19-sub | 0.787 |
| Cl | 3.359 |
| T12 | 0.127 |
| H-ht | 0.96 |
| Dili | 0.974 |
| Roa | 0.851 |
| Fdamdd | 0.95 |
| Skinsen | 0.034 |
| Ec | 0.003 |
| Ei | 0.009 |
| Respiratory | 0.849 |
| Bcf | 0.776 |
| Igc50 | 3.471 |
| Lc50 | 3.934 |
| Lc50dm | 4.246 |
| Nr-ar | 0.003 |
| Nr-ar-lbd | 0.004 |
| Nr-ahr | 0.047 |
| Nr-aromatase | 0.005 |
| Nr-er | 0.059 |
| Nr-er-lbd | 0.004 |
| Nr-ppar-gamma | 0.007 |
| Sr-are | 0.072 |
| Sr-atad5 | 0.003 |
| Sr-hse | 0.012 |
| Sr-mmp | 0.025 |
| Sr-p53 | 0.005 |
| Vol | 361.488 |
| Dense | 0.999 |
| Flex | 19 |
| Nstereo | 0.316 |
| 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 | 0.889 |
| Fsp3 | 2.766 |
| Mce-18 | 0.632 |
| Natural product-likeness | 59.677 |
| Alarm nmr | -1.363 |
| Bms | 1 |
| Chelating | 0 |
| Pfizer | 1 |
| Gsk | Accepted |
| Goldentriangle | Accepted |