| General Information | |
|---|---|
| ZINC ID | ZINC000082154198 |
| Molecular Weight (Da) | 418 |
| SMILES | CC(C)(C)c1nc2cc(S(=O)(=O)CC3CC3)ccc2n1CC1CCN(C=O)CC1 |
| Molecular Formula | C22N3O3S1 |
| Action | Agonist |
| Physicochemical Details | |
|---|---|
| Molar Refractivity | 113.386 |
| HBA | 4 |
| HBD | 0 |
| Rotatable Bonds | 6 |
| Heavy Atoms | 29 |
| LogP | 4.054 |
| Activity (Ki) in nM | 2.188 |
| Polar Surface Area (PSA) | 80.65 |
| 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 | 0.646 |
| Pharmacokinetic Properties (SwissADME) | |
|---|---|
| Number of aromatic heavy atoms | 9 |
| Fraction csp3 | 0.64 |
| Ilogp | 2.96 |
| Xlogp3 | 3.32 |
| Wlogp | 4.02 |
| Mlogp | 3.21 |
| Silicos-it log p | 3.11 |
| Consensus log p | 3.32 |
| Esol log s | -4.29 |
| Esol solubility (mg/ml) | 0.0215 |
| Esol solubility (mol/l) | 0.0000515 |
| Esol class | Moderately |
| Ali log s | -4.69 |
| Ali solubility (mg/ml) | 0.00853 |
| Ali solubility (mol/l) | 0.0000204 |
| Ali class | Moderately |
| Silicos-it logsw | -4.98 |
| Silicos-it solubility (mg/ml) | 0.00438 |
| Silicos-it solubility (mol/l) | 0.0000105 |
| Silicos-it class | Moderately soluble |
| Pgp substrate | |
| Log kp (cm/s) | -6.49 |
| 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 | 1 |
| Leadlikeness number of violations | 1 |
| Synthetic accessibility | 3.47 |
| Pharmacokinetic Properties (ADMETLab) | |
|---|---|
| Logs | -3.39 |
| Logd | 2.808 |
| Logp | 2.953 |
| F (20%) | 0.006 |
| F (30%) | 0.078 |
| Mdck | 1.80E-05 |
| Ppb | 0.653 |
| Vdss | 1.492 |
| Fu | 0.3289 |
| Cyp1a2-inh | 0.12 |
| Cyp1a2-sub | 0.884 |
| Cyp2c19-inh | 0.741 |
| Cyp2c19-sub | 0.587 |
| Cl | 2.753 |
| T12 | 0.046 |
| H-ht | 0.863 |
| Dili | 0.308 |
| Roa | 0.775 |
| Fdamdd | 0.934 |
| Skinsen | 0.057 |
| Ec | 0.003 |
| Ei | 0.013 |
| Respiratory | 0.842 |
| Bcf | 1.034 |
| Igc50 | 3.321 |
| Lc50 | 4.286 |
| Lc50dm | 4.202 |
| Nr-ar | 0.011 |
| Nr-ar-lbd | 0.024 |
| Nr-ahr | 0.06 |
| Nr-aromatase | 0.095 |
| Nr-er | 0.196 |
| Nr-er-lbd | 0.133 |
| Nr-ppar-gamma | 0.014 |
| Sr-are | 0.593 |
| Sr-atad5 | 0.002 |
| Sr-hse | 0.068 |
| Sr-mmp | 0.338 |
| Sr-p53 | 0.04 |
| Vol | 419.53 |
| Dense | 0.994 |
| Flex | 0.318 |
| Nstereo | 0 |
| Nongenotoxic carcinogenicity | 0 |
| Ld50 oral | 0 |
| Genotoxic carcinogenicity mutagenicity | 0 |
| Surechembl | 1 |
| Nonbiodegradable | 1 |
| Skin sensitization | 1 |
| Acute aquatic toxicity | 0 |
| Toxicophores | 4 |
| Qed | 0.676 |
| Synth | 2.866 |
| Fsp3 | 0.636 |
| Mce-18 | 63.556 |
| Natural product-likeness | -1.332 |
| Alarm nmr | 2 |
| Bms | 0 |
| Chelating | 0 |
| Pfizer | 0 |
| Gsk | Rejected |
| Goldentriangle | Accepted |