| General Information | |
|---|---|
| ZINC ID | ZINC000009673199 |
| Molecular Weight (Da) | 471 |
| SMILES | COc1ccccc1CNC(=O)c1oc2ccc(S(=O)(=O)N3C[C@@H](C)C[C@H](C)C3)cc2c1C |
| Molecular Formula | C25N2O5S1 |
| Action | Inverse Agonist |
| Physicochemical Details | |
|---|---|
| Molar Refractivity | 125.039 |
| HBA | 5 |
| HBD | 1 |
| Rotatable Bonds | 6 |
| Heavy Atoms | 33 |
| LogP | 4.269 |
| Activity (Ki) in nM | 57.544 |
| Polar Surface Area (PSA) | 97.23 |
| 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 | 0.959 |
| Pharmacokinetic Properties (SwissADME) | |
|---|---|
| Number of aromatic heavy atoms | 15 |
| Fraction csp3 | 0.4 |
| Ilogp | 4.12 |
| Xlogp3 | 4.63 |
| Wlogp | 4.89 |
| Mlogp | 2.28 |
| Silicos-it log p | 3.6 |
| Consensus log p | 3.9 |
| Esol log s | -5.55 |
| Esol solubility (mg/ml) | 0.00133 |
| Esol solubility (mol/l) | 0.00000283 |
| Esol class | Moderately |
| Ali log s | -6.4 |
| Ali solubility (mg/ml) | 0.000188 |
| Ali solubility (mol/l) | 0.0000004 |
| Ali class | Poorly sol |
| Silicos-it logsw | -7.54 |
| Silicos-it solubility (mg/ml) | 0.0000135 |
| Silicos-it solubility (mol/l) | 2.88E-08 |
| Silicos-it class | Poorly soluble |
| Pgp substrate | |
| Log kp (cm/s) | -5.88 |
| Lipinski number of violations | 0 |
| Ghose number of violations | 1 |
| 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 | 2 |
| Synthetic accessibility | 4.43 |
| Pharmacokinetic Properties (ADMETLab) | |
|---|---|
| Logs | -5.867 |
| Logd | 4.398 |
| Logp | 4.849 |
| F (20%) | 0.002 |
| F (30%) | 0.002 |
| Mdck | - |
| Ppb | 98.13% |
| Vdss | 0.646 |
| Fu | 2.71% |
| Cyp1a2-inh | 0.62 |
| Cyp1a2-sub | 0.894 |
| Cyp2c19-inh | 0.956 |
| Cyp2c19-sub | 0.78 |
| Cl | 9.601 |
| T12 | 0.062 |
| H-ht | 0.988 |
| Dili | 0.989 |
| Roa | 0.226 |
| Fdamdd | 0.936 |
| Skinsen | 0.079 |
| Ec | 0.003 |
| Ei | 0.012 |
| Respiratory | 0.078 |
| Bcf | 1.296 |
| Igc50 | 4.359 |
| Lc50 | 5.282 |
| Lc50dm | 4.425 |
| Nr-ar | 0.006 |
| Nr-ar-lbd | 0.005 |
| Nr-ahr | 0.798 |
| Nr-aromatase | 0.95 |
| Nr-er | 0.101 |
| Nr-er-lbd | 0.006 |
| Nr-ppar-gamma | 0.016 |
| Sr-are | 0.622 |
| Sr-atad5 | 0.007 |
| Sr-hse | 0.028 |
| Sr-mmp | 0.695 |
| Sr-p53 | 0.019 |
| Vol | 470.092 |
| Dense | 1 |
| Flex | 0.28 |
| Nstereo | 2 |
| Nongenotoxic carcinogenicity | 0 |
| Ld50 oral | 0 |
| Genotoxic carcinogenicity mutagenicity | 0 |
| Surechembl | 0 |
| Nonbiodegradable | 0 |
| Skin sensitization | 1 |
| Acute aquatic toxicity | - |
| Toxicophores | 1 |
| Qed | 0.579 |
| Synth | 3.084 |
| Fsp3 | 0.4 |
| Mce-18 | 85.429 |
| Natural product-likeness | -1.476 |
| Alarm nmr | 2 |
| Bms | 0 |
| Chelating | 0 |
| Pfizer | - |
| Gsk | Rejected |
| Goldentriangle | Accepted |