| General Information | |
|---|---|
| ZINC ID | ZINC000072124565 |
| Molecular Weight (Da) | 422 |
| SMILES | N#C/C(=Cc1cn(CCN2CCOCC2)c2ccccc12)S(=O)(=O)c1ccccc1 |
| Molecular Formula | C23N3O3S1 |
| Action | Agonist |
| Physicochemical Details | |
|---|---|
| Molar Refractivity | 116.311 |
| HBA | 4 |
| HBD | 0 |
| Rotatable Bonds | 7 |
| Heavy Atoms | 30 |
| LogP | 3.082 |
| Activity (Ki) in nM | 61.6595 |
| Polar Surface Area (PSA) | 83.71 |
| 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 | 0.922 |
| Pharmacokinetic Properties (SwissADME) | |
|---|---|
| Number of aromatic heavy atoms | 15 |
| Fraction csp3 | 0.26 |
| Ilogp | 3.31 |
| Xlogp3 | 2.75 |
| Wlogp | 3.9 |
| Mlogp | 1.65 |
| Silicos-it log p | 2.83 |
| Consensus log p | 2.89 |
| Esol log s | -4.16 |
| Esol solubility (mg/ml) | 0.0292 |
| Esol solubility (mol/l) | 0.0000692 |
| Esol class | Moderately |
| Ali log s | -4.16 |
| Ali solubility (mg/ml) | 0.029 |
| Ali solubility (mol/l) | 0.0000687 |
| Ali class | Moderately |
| Silicos-it logsw | -5.97 |
| Silicos-it solubility (mg/ml) | 0.000448 |
| Silicos-it solubility (mol/l) | 0.00000106 |
| Silicos-it class | Moderately soluble |
| Pgp substrate | |
| Log kp (cm/s) | -6.92 |
| 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 | 3.66 |
| Pharmacokinetic Properties (ADMETLab) | |
|---|---|
| Logs | -4.531 |
| Logd | 3.375 |
| Logp | 3.282 |
| F (20%) | 0.006 |
| F (30%) | 0.176 |
| Mdck | - |
| Ppb | 95.01% |
| Vdss | 0.693 |
| Fu | 5.37% |
| Cyp1a2-inh | 0.2 |
| Cyp1a2-sub | 0.153 |
| Cyp2c19-inh | 0.769 |
| Cyp2c19-sub | 0.863 |
| Cl | 6.856 |
| T12 | 0.049 |
| H-ht | 0.955 |
| Dili | 0.992 |
| Roa | 0.07 |
| Fdamdd | 0.669 |
| Skinsen | 0.068 |
| Ec | 0.003 |
| Ei | 0.009 |
| Respiratory | 0.133 |
| Bcf | 0.211 |
| Igc50 | 2.444 |
| Lc50 | 3.524 |
| Lc50dm | 4.461 |
| Nr-ar | 0.005 |
| Nr-ar-lbd | 0.785 |
| Nr-ahr | 0.239 |
| Nr-aromatase | 0.096 |
| Nr-er | 0.249 |
| Nr-er-lbd | 0.01 |
| Nr-ppar-gamma | 0.071 |
| Sr-are | 0.907 |
| Sr-atad5 | 0.045 |
| Sr-hse | 0.012 |
| Sr-mmp | 0.028 |
| Sr-p53 | 0.342 |
| Vol | 423.644 |
| Dense | 0.994 |
| Flex | 0.231 |
| Nstereo | 0 |
| Nongenotoxic carcinogenicity | 0 |
| Ld50 oral | 0 |
| Genotoxic carcinogenicity mutagenicity | 0 |
| Surechembl | 0 |
| Nonbiodegradable | 1 |
| Skin sensitization | 1 |
| Acute aquatic toxicity | - |
| Toxicophores | 4 |
| Qed | 0.571 |
| Synth | 2.492 |
| Fsp3 | 0.261 |
| Mce-18 | 50.069 |
| Natural product-likeness | -1.681 |
| Alarm nmr | 2 |
| Bms | 0 |
| Chelating | 0 |
| Pfizer | - |
| Gsk | Rejected |
| Goldentriangle | Accepted |