| General Information | |
|---|---|
| ZINC ID | ZINC000101500802 |
| Molecular Weight (Da) | 417 |
| SMILES | O=C(c1c(NC(=O)C23C[C@@H]4CC2C[C@H](C4)C3)sc2c1CCOC2)N1CCOCC1 |
| Molecular Formula | C22N2O4S1 |
| Action | Agonist |
| Physicochemical Details | |
|---|---|
| Molar Refractivity | 109.637 |
| HBA | 4 |
| HBD | 1 |
| Rotatable Bonds | 3 |
| Heavy Atoms | 29 |
| LogP | 2.084 |
| Activity (Ki) in nM | 91.201 |
| Polar Surface Area (PSA) | 96.11 |
| 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 | 0.64269256 |
| Pharmacokinetic Properties (SwissADME) | |
|---|---|
| Number of aromatic heavy atoms | 5 |
| Fraction csp3 | 0.73 |
| Ilogp | 3.31 |
| Xlogp3 | 3.87 |
| Wlogp | 2.33 |
| Mlogp | 1.7 |
| Silicos-it log p | 3.14 |
| Consensus log p | 3.24 |
| Esol log s | -5.16 |
| Esol solubility (mg/ml) | 3.14E-03 |
| Esol solubility (mol/l) | 6.95E-06 |
| Esol class | Moderately |
| Ali log s | -5.15 |
| Ali solubility (mg/ml) | 3.20E-03 |
| Ali solubility (mol/l) | 7.06E-06 |
| Ali class | Moderately |
| Silicos-it logsw | -7.57 |
| Silicos-it solubility (mg/ml) | 1.22E-05 |
| Silicos-it solubility (mol/l) | 2.70E-08 |
| Silicos-it class | Poorly soluble |
| Pgp substrate | |
| Log kp (cm/s) | -6.31 |
| 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 | 0 |
| Leadlikeness number of violations | 2 |
| Synthetic accessibility | 3.68 |
| Pharmacokinetic Properties (ADMETLab) | |
|---|---|
| Logs | -6.107 |
| Logd | 3.388 |
| Logp | 2.996 |
| F (20%) | 0.072 |
| F (30%) | 0.153 |
| Mdck | 2.23E-05 |
| Ppb | 0.9099 |
| Vdss | 0.968 |
| Fu | 0.0781 |
| Cyp1a2-inh | 0.098 |
| Cyp1a2-sub | 0.257 |
| Cyp2c19-inh | 0.612 |
| Cyp2c19-sub | 0.787 |
| Cl | 3.185 |
| T12 | 0.106 |
| H-ht | 0.942 |
| Dili | 0.189 |
| Roa | 0.945 |
| Fdamdd | 0.948 |
| Skinsen | 0.217 |
| Ec | 0.003 |
| Ei | 0.009 |
| Respiratory | 0.126 |
| Bcf | 0.496 |
| Igc50 | 2.287 |
| Lc50 | 2.297 |
| Lc50dm | 3.584 |
| Nr-ar | 0.026 |
| Nr-ar-lbd | 0.201 |
| Nr-ahr | 0.85 |
| Nr-aromatase | 0.071 |
| Nr-er | 0.884 |
| Nr-er-lbd | 0.678 |
| Nr-ppar-gamma | 0.895 |
| Sr-are | 0.394 |
| Sr-atad5 | 0.015 |
| Sr-hse | 0.068 |
| Sr-mmp | 0.186 |
| Sr-p53 | 0.576 |
| Vol | 402.847 |
| Dense | 1.033 |
| Flex | 29 |
| Nstereo | 0.172 |
| 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 | 0.822 |
| Fsp3 | 4.729 |
| Mce-18 | 0.727 |
| Natural product-likeness | 119.105 |
| Alarm nmr | -1.075 |
| Bms | 2 |
| Chelating | 0 |
| Pfizer | 4 |
| Gsk | Accepted |
| Goldentriangle | Rejected |