| General Information | |
|---|---|
| ZINC ID | ZINC000043120083 |
| Molecular Weight (Da) | 375 |
| SMILES | CC(C)(C)c1nc2c(n1CC1CC1)CCN(S(=O)(=O)c1cccnc1)C2 |
| Molecular Formula | C19N4O2S1 |
| Action | Agonist |
| Physicochemical Details | |
|---|---|
| Molar Refractivity | 100.143 |
| HBA | 4 |
| HBD | 0 |
| Rotatable Bonds | 5 |
| Heavy Atoms | 26 |
| LogP | 2.35 |
| Activity (Ki) in nM | 14.125 |
| Polar Surface Area (PSA) | 76.47 |
| 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 | 0.82138228 |
| Pharmacokinetic Properties (SwissADME) | |
|---|---|
| Number of aromatic heavy atoms | 11 |
| Fraction csp3 | 0.58 |
| Ilogp | 2.85 |
| Xlogp3 | 2.08 |
| Wlogp | 3.22 |
| Mlogp | 1.23 |
| Silicos-it log p | 2.17 |
| Consensus log p | 2.31 |
| Esol log s | -3.46 |
| Esol solubility (mg/ml) | 1.31E-01 |
| Esol solubility (mol/l) | 3.50E-04 |
| Esol class | Soluble |
| Ali log s | -3.32 |
| Ali solubility (mg/ml) | 1.81E-01 |
| Ali solubility (mol/l) | 4.84E-04 |
| Ali class | Soluble |
| Silicos-it logsw | -4.8 |
| Silicos-it solubility (mg/ml) | 5.89E-03 |
| Silicos-it solubility (mol/l) | 1.57E-05 |
| Silicos-it class | Moderately soluble |
| Pgp substrate | |
| Log kp (cm/s) | -7.11 |
| 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 | 3.61 |
| Pharmacokinetic Properties (ADMETLab) | |
|---|---|
| Logs | -2.006 |
| Logd | 2.437 |
| Logp | 2.306 |
| F (20%) | 0.016 |
| F (30%) | 0.025 |
| Mdck | 2.30E-05 |
| Ppb | 0.9064 |
| Vdss | 1.509 |
| Fu | 0.1454 |
| Cyp1a2-inh | 0.388 |
| Cyp1a2-sub | 0.574 |
| Cyp2c19-inh | 0.918 |
| Cyp2c19-sub | 0.707 |
| Cl | 7.958 |
| T12 | 0.199 |
| H-ht | 0.87 |
| Dili | 0.97 |
| Roa | 0.237 |
| Fdamdd | 0.899 |
| Skinsen | 0.056 |
| Ec | 0.003 |
| Ei | 0.009 |
| Respiratory | 0.928 |
| Bcf | 1.285 |
| Igc50 | 3.068 |
| Lc50 | 4.247 |
| Lc50dm | 3.507 |
| Nr-ar | 0.001 |
| Nr-ar-lbd | 0.005 |
| Nr-ahr | 0.087 |
| Nr-aromatase | 0.969 |
| Nr-er | 0.067 |
| Nr-er-lbd | 0.031 |
| Nr-ppar-gamma | 0.015 |
| Sr-are | 0.632 |
| Sr-atad5 | 0.002 |
| Sr-hse | 0.226 |
| Sr-mmp | 0.376 |
| Sr-p53 | 0.009 |
| Vol | 369.849 |
| Dense | 1.012 |
| Flex | 21 |
| Nstereo | 0.238 |
| Nongenotoxic carcinogenicity | 0 |
| Ld50 oral | 0 |
| Genotoxic carcinogenicity mutagenicity | 0 |
| Surechembl | 0 |
| Nonbiodegradable | 0 |
| Skin sensitization | 2 |
| Acute aquatic toxicity | 0 |
| Toxicophores | 0 |
| Qed | 1 |
| Synth | 0.825 |
| Fsp3 | 2.793 |
| Mce-18 | 0.579 |
| Natural product-likeness | 60 |
| Alarm nmr | -1.686 |
| Bms | 1 |
| Chelating | 0 |
| Pfizer | 0 |
| Gsk | Accepted |
| Goldentriangle | Accepted |