| General Information | |
|---|---|
| ZINC ID | ZINC000101500771 |
| Molecular Weight (Da) | 422 |
| SMILES | O=C(c1c(NC(=O)C23C[C@@H]4CC2C[C@H](C4)C3)sc2c1CCOC2)N1CC(F)(F)C1 |
| Molecular Formula | C21F2N2O3S1 |
| Action | Agonist |
| Physicochemical Details | |
|---|---|
| Molar Refractivity | 103.262 |
| HBA | 3 |
| HBD | 1 |
| Rotatable Bonds | 3 |
| Heavy Atoms | 29 |
| LogP | 2.707 |
| Activity (Ki) in nM | 0.2 |
| Polar Surface Area (PSA) | 86.88 |
| 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 | 0.594 |
| Pharmacokinetic Properties (SwissADME) | |
|---|---|
| Number of aromatic heavy atoms | 5 |
| Fraction csp3 | 0.71 |
| Ilogp | 3.47 |
| Xlogp3 | 4.01 |
| Wlogp | 3.79 |
| Mlogp | 2.87 |
| Silicos-it log p | 3.72 |
| Consensus log p | 3.55 |
| Esol log s | -5.62 |
| Esol solubility (mg/ml) | 0.00138 |
| Esol solubility (mol/l) | 0.00000241 |
| Esol class | Moderately |
| Ali log s | -6.77 |
| Ali solubility (mg/ml) | 0.0000965 |
| Ali solubility (mol/l) | 0.00000016 |
| Ali class | Poorly sol |
| Silicos-it logsw | -8.31 |
| Silicos-it solubility (mg/ml) | 0.00000283 |
| Silicos-it solubility (mol/l) | 4.93E-09 |
| Silicos-it class | Poorly soluble |
| Pgp substrate | |
| Log kp (cm/s) | -6.96 |
| Lipinski number of violations | 1 |
| Ghose number of violations | 2 |
| Veber number of violations | 1 |
| Egan number of violations | 1 |
| Muegge number of violations | 0 |
| Bioavailability score | 0.55 |
| Pains number of alerts | 0 |
| Brenk number of alerts | 2 |
| Leadlikeness number of violations | 3 |
| Synthetic accessibility | 5.09 |
| Pharmacokinetic Properties (ADMETLab) | |
|---|---|
| Logs | -6.607 |
| Logd | 3.756 |
| Logp | 3.946 |
| F (20%) | 0.049 |
| F (30%) | 0.013 |
| Mdck | 1.88E-05 |
| Ppb | 0.9283 |
| Vdss | 1 |
| Fu | 0.0485 |
| Cyp1a2-inh | 0.132 |
| Cyp1a2-sub | 0.336 |
| Cyp2c19-inh | 0.578 |
| Cyp2c19-sub | 0.788 |
| Cl | 2.85 |
| T12 | 0.025 |
| H-ht | 0.967 |
| Dili | 0.211 |
| Roa | 0.966 |
| Fdamdd | 0.958 |
| Skinsen | 0.173 |
| Ec | 0.003 |
| Ei | 0.009 |
| Respiratory | 0.747 |
| Bcf | 0.949 |
| Igc50 | 2.671 |
| Lc50 | 3.025 |
| Lc50dm | 3.69 |
| Nr-ar | 0.313 |
| Nr-ar-lbd | 0.758 |
| Nr-ahr | 0.853 |
| Nr-aromatase | 0.12 |
| Nr-er | 0.903 |
| Nr-er-lbd | 0.719 |
| Nr-ppar-gamma | 0.926 |
| Sr-are | 0.414 |
| Sr-atad5 | 0.042 |
| Sr-hse | 0.286 |
| Sr-mmp | 0.542 |
| Sr-p53 | 0.673 |
| Vol | 388.896 |
| Dense | 1.086 |
| Flex | 0.185 |
| Nstereo | 2 |
| Nongenotoxic carcinogenicity | 1 |
| Ld50 oral | 0 |
| Genotoxic carcinogenicity mutagenicity | 1 |
| Surechembl | 0 |
| Nonbiodegradable | 1 |
| Skin sensitization | 4 |
| Acute aquatic toxicity | 1 |
| Toxicophores | 1 |
| Qed | 0.809 |
| Synth | 4.997 |
| Fsp3 | 0.714 |
| Mce-18 | 130.333 |
| Natural product-likeness | -0.824 |
| Alarm nmr | 2 |
| Bms | 0 |
| Chelating | 0 |
| Pfizer | 1 |
| Gsk | Rejected |
| Goldentriangle | Accepted |