| General Information | |
|---|---|
| ZINC ID | ZINC000000716638 |
| Molecular Weight (Da) | 410 |
| SMILES | O=C(Oc1cccc2cccnc12)c1cccc(S(=O)(=O)N2CCCCCC2)c1 |
| Molecular Formula | C22N2O4S1 |
| Action | Agonist |
| Physicochemical Details | |
|---|---|
| Molar Refractivity | 109.978 |
| HBA | 5 |
| HBD | 0 |
| Rotatable Bonds | 5 |
| Heavy Atoms | 29 |
| LogP | 3.939 |
| Activity (Ki) in nM | 50.1187 |
| Polar Surface Area (PSA) | 84.95 |
| 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 | 0.983 |
| Pharmacokinetic Properties (SwissADME) | |
|---|---|
| Number of aromatic heavy atoms | 16 |
| Fraction csp3 | 0.27 |
| Ilogp | 3.16 |
| Xlogp3 | 3.95 |
| Wlogp | 4.72 |
| Mlogp | 2.82 |
| Silicos-it log p | 3 |
| Consensus log p | 3.53 |
| Esol log s | -4.95 |
| Esol solubility (mg/ml) | 0.00459 |
| Esol solubility (mol/l) | 0.0000112 |
| Esol class | Moderately |
| Ali log s | -5.43 |
| Ali solubility (mg/ml) | 0.00151 |
| Ali solubility (mol/l) | 0.00000368 |
| Ali class | Moderately |
| Silicos-it logsw | -6.75 |
| Silicos-it solubility (mg/ml) | 0.0000733 |
| Silicos-it solubility (mol/l) | 0.00000017 |
| Silicos-it class | Poorly soluble |
| Pgp substrate | |
| Log kp (cm/s) | -6 |
| 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 | 2 |
| Synthetic accessibility | 3.03 |
| Pharmacokinetic Properties (ADMETLab) | |
|---|---|
| Logs | -4.799 |
| Logd | 3.747 |
| Logp | 4.298 |
| F (20%) | 0.724 |
| F (30%) | 0.059 |
| Mdck | - |
| Ppb | 98.05% |
| Vdss | 0.668 |
| Fu | 2.34% |
| Cyp1a2-inh | 0.594 |
| Cyp1a2-sub | 0.367 |
| Cyp2c19-inh | 0.855 |
| Cyp2c19-sub | 0.092 |
| Cl | 4.576 |
| T12 | 0.208 |
| H-ht | 0.578 |
| Dili | 0.981 |
| Roa | 0.046 |
| Fdamdd | 0.292 |
| Skinsen | 0.054 |
| Ec | 0.003 |
| Ei | 0.032 |
| Respiratory | 0.816 |
| Bcf | 0.713 |
| Igc50 | 4.976 |
| Lc50 | 5.467 |
| Lc50dm | 4.475 |
| Nr-ar | 0.007 |
| Nr-ar-lbd | 0.009 |
| Nr-ahr | 0.538 |
| Nr-aromatase | 0.812 |
| Nr-er | 0.421 |
| Nr-er-lbd | 0.017 |
| Nr-ppar-gamma | 0.946 |
| Sr-are | 0.83 |
| Sr-atad5 | 0.009 |
| Sr-hse | 0.842 |
| Sr-mmp | 0.91 |
| Sr-p53 | 0.145 |
| Vol | 406.778 |
| Dense | 1.008 |
| Flex | 0.185 |
| Nstereo | 0 |
| Nongenotoxic carcinogenicity | 0 |
| Ld50 oral | 0 |
| Genotoxic carcinogenicity mutagenicity | 0 |
| Surechembl | 0 |
| Nonbiodegradable | 1 |
| Skin sensitization | 1 |
| Acute aquatic toxicity | - |
| Toxicophores | 1 |
| Qed | 0.48 |
| Synth | 2.09 |
| Fsp3 | 0.273 |
| Mce-18 | 53.429 |
| Natural product-likeness | -1.49 |
| Alarm nmr | 1 |
| Bms | 0 |
| Chelating | 0 |
| Pfizer | - |
| Gsk | Rejected |
| Goldentriangle | Accepted |