| General Information | |
|---|---|
| ZINC ID | ZINC000101500829 |
| Molecular Weight (Da) | 405 |
| SMILES | COCCNC(=O)c1c(NC(=O)C23C[C@@H]4CC2C[C@H](C4)C3)sc2c1CCOC2 |
| Molecular Formula | C21N2O4S1 |
| Action | Agonist |
| Physicochemical Details | |
|---|---|
| Molar Refractivity | 106.71 |
| HBA | 4 |
| HBD | 2 |
| Rotatable Bonds | 6 |
| Heavy Atoms | 28 |
| LogP | 2.06 |
| Activity (Ki) in nM | 120.226 |
| Polar Surface Area (PSA) | 104.9 |
| 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 | 0.6997112 |
| Pharmacokinetic Properties (SwissADME) | |
|---|---|
| Number of aromatic heavy atoms | 5 |
| Fraction csp3 | 0.71 |
| Ilogp | 3.96 |
| Xlogp3 | 5.74 |
| Wlogp | 2.62 |
| Mlogp | 4.38 |
| Silicos-it log p | 4.69 |
| Consensus log p | 4.99 |
| Esol log s | -5.93 |
| Esol solubility (mg/ml) | 5.10E-04 |
| Esol solubility (mol/l) | 1.17E-06 |
| Esol class | Moderately |
| Ali log s | -6.54 |
| Ali solubility (mg/ml) | 1.27E-04 |
| Ali solubility (mol/l) | 2.91E-07 |
| Ali class | Poorly sol |
| Silicos-it logsw | -9.1 |
| Silicos-it solubility (mg/ml) | 3.44E-07 |
| Silicos-it solubility (mol/l) | 7.89E-10 |
| Silicos-it class | Poorly soluble |
| Pgp substrate | |
| Log kp (cm/s) | -4.89 |
| Lipinski number of violations | 1 |
| Ghose number of violations | 1 |
| Veber number of violations | 0 |
| Egan number of violations | 1 |
| Muegge number of violations | 1 |
| Bioavailability score | 0.55 |
| Pains number of alerts | 2 |
| Brenk number of alerts | 0 |
| Leadlikeness number of violations | 3 |
| Synthetic accessibility | 3.33 |
| Pharmacokinetic Properties (ADMETLab) | |
|---|---|
| Logs | -5.563 |
| Logd | 3.421 |
| Logp | 3.02 |
| F (20%) | 0.02 |
| F (30%) | 0.018 |
| Mdck | 4.14E-05 |
| Ppb | 0.9342 |
| Vdss | 0.883 |
| Fu | 0.0535 |
| Cyp1a2-inh | 0.425 |
| Cyp1a2-sub | 0.615 |
| Cyp2c19-inh | 0.772 |
| Cyp2c19-sub | 0.716 |
| Cl | 3.985 |
| T12 | 0.069 |
| H-ht | 0.781 |
| Dili | 0.121 |
| Roa | 0.885 |
| Fdamdd | 0.939 |
| Skinsen | 0.284 |
| Ec | 0.003 |
| Ei | 0.01 |
| Respiratory | 0.458 |
| Bcf | 0.431 |
| Igc50 | 2.415 |
| Lc50 | 2.627 |
| Lc50dm | 3.799 |
| Nr-ar | 0.03 |
| Nr-ar-lbd | 0.084 |
| Nr-ahr | 0.824 |
| Nr-aromatase | 0.424 |
| Nr-er | 0.859 |
| Nr-er-lbd | 0.665 |
| Nr-ppar-gamma | 0.906 |
| Sr-are | 0.447 |
| Sr-atad5 | 0.039 |
| Sr-hse | 0.091 |
| Sr-mmp | 0.319 |
| Sr-p53 | 0.695 |
| Vol | 394.107 |
| Dense | 1.026 |
| Flex | 23 |
| Nstereo | 0.348 |
| Nongenotoxic carcinogenicity | 2 |
| Ld50 oral | 0 |
| Genotoxic carcinogenicity mutagenicity | 0 |
| Surechembl | 1 |
| Nonbiodegradable | 0 |
| Skin sensitization | 1 |
| Acute aquatic toxicity | 4 |
| Toxicophores | 0 |
| Qed | 1 |
| Synth | 0.715 |
| Fsp3 | 4.708 |
| Mce-18 | 0.714 |
| Natural product-likeness | 99 |
| Alarm nmr | -1.007 |
| Bms | 2 |
| Chelating | 0 |
| Pfizer | 4 |
| Gsk | Accepted |
| Goldentriangle | Rejected |