| General Information | |
|---|---|
| ZINC ID | ZINC000043122480 |
| Molecular Weight (Da) | 402 |
| SMILES | CC(C)(C)Cc1nc2c(n1CC1CC1)CCN(S(=O)(=O)Cc1ccccc1)C2 |
| Molecular Formula | C22N3O2S1 |
| Action | Agonist |
| Physicochemical Details | |
|---|---|
| Molar Refractivity | 112 |
| HBA | 3 |
| HBD | 0 |
| Rotatable Bonds | 7 |
| Heavy Atoms | 28 |
| LogP | 3.542 |
| Activity (Ki) in nM | 13.49 |
| 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 | 0.77839803 |
| Pharmacokinetic Properties (SwissADME) | |
|---|---|
| Number of aromatic heavy atoms | 11 |
| Fraction csp3 | 0.59 |
| Ilogp | 3.51 |
| Xlogp3 | 3.4 |
| Wlogp | 4.1 |
| Mlogp | 2.45 |
| Silicos-it log p | 3.52 |
| Consensus log p | 3.4 |
| Esol log s | -4.3 |
| Esol solubility (mg/ml) | 2.01E-02 |
| Esol solubility (mol/l) | 5.01E-05 |
| Esol class | Moderately |
| Ali log s | -4.41 |
| Ali solubility (mg/ml) | 1.55E-02 |
| Ali solubility (mol/l) | 3.85E-05 |
| Ali class | Moderately |
| Silicos-it logsw | -5.96 |
| Silicos-it solubility (mg/ml) | 4.37E-04 |
| Silicos-it solubility (mol/l) | 1.09E-06 |
| Silicos-it class | Moderately soluble |
| Pgp substrate | |
| Log kp (cm/s) | -6.34 |
| 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 | 3.87 |
| Pharmacokinetic Properties (ADMETLab) | |
|---|---|
| Logs | -4.367 |
| Logd | 3.851 |
| Logp | 3.904 |
| F (20%) | 0.002 |
| F (30%) | 0.004 |
| Mdck | 3.51E-05 |
| Ppb | 0.927 |
| Vdss | 0.87 |
| Fu | 0.0889 |
| Cyp1a2-inh | 0.076 |
| Cyp1a2-sub | 0.121 |
| Cyp2c19-inh | 0.936 |
| Cyp2c19-sub | 0.302 |
| Cl | 11.521 |
| T12 | 0.467 |
| H-ht | 0.889 |
| Dili | 0.897 |
| Roa | 0.235 |
| Fdamdd | 0.906 |
| Skinsen | 0.068 |
| Ec | 0.003 |
| Ei | 0.01 |
| Respiratory | 0.847 |
| Bcf | 1.84 |
| Igc50 | 4.357 |
| Lc50 | 5.827 |
| Lc50dm | 4.598 |
| Nr-ar | 0.003 |
| Nr-ar-lbd | 0.005 |
| Nr-ahr | 0.135 |
| Nr-aromatase | 0.914 |
| Nr-er | 0.082 |
| Nr-er-lbd | 0.464 |
| Nr-ppar-gamma | 0.263 |
| Sr-are | 0.617 |
| Sr-atad5 | 0.002 |
| Sr-hse | 0.515 |
| Sr-mmp | 0.184 |
| Sr-p53 | 0.378 |
| Vol | 410.74 |
| Dense | 0.977 |
| Flex | 21 |
| Nstereo | 0.333 |
| Nongenotoxic carcinogenicity | 0 |
| Ld50 oral | 0 |
| Genotoxic carcinogenicity mutagenicity | 0 |
| Surechembl | 0 |
| Nonbiodegradable | 0 |
| Skin sensitization | 1 |
| Acute aquatic toxicity | 0 |
| Toxicophores | 0 |
| Qed | 1 |
| Synth | 0.74 |
| Fsp3 | 2.768 |
| Mce-18 | 0.591 |
| Natural product-likeness | 58.571 |
| Alarm nmr | -1.313 |
| Bms | 1 |
| Chelating | 0 |
| Pfizer | 0 |
| Gsk | Rejected |
| Goldentriangle | Rejected |