| General Information | |
|---|---|
| ZINC ID | ZINC000101500837 |
| Molecular Weight (Da) | 375 |
| SMILES | CCNC(=O)c1c(NC(=O)C23C[C@@H]4CC2C[C@H](C4)C3)sc2c1CCOC2 |
| Molecular Formula | C20N2O3S1 |
| Action | Agonist |
| Physicochemical Details | |
|---|---|
| Molar Refractivity | 100.414 |
| HBA | 3 |
| HBD | 2 |
| Rotatable Bonds | 4 |
| Heavy Atoms | 26 |
| LogP | 2.54 |
| Activity (Ki) in nM | 213.796 |
| Polar Surface Area (PSA) | 95.67 |
| 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 | 0.7158305 |
| Pharmacokinetic Properties (SwissADME) | |
|---|---|
| Number of aromatic heavy atoms | 5 |
| Fraction csp3 | 0.7 |
| Ilogp | 4.21 |
| Xlogp3 | 4.98 |
| Wlogp | 2.99 |
| Mlogp | 3.16 |
| Silicos-it log p | 5.91 |
| Consensus log p | 4.84 |
| Esol log s | -5.17 |
| Esol solubility (mg/ml) | 2.33E-03 |
| Esol solubility (mol/l) | 6.81E-06 |
| Esol class | Moderately |
| Ali log s | -6.24 |
| Ali solubility (mg/ml) | 1.99E-04 |
| Ali solubility (mol/l) | 5.80E-07 |
| Ali class | Poorly sol |
| Silicos-it logsw | -6.83 |
| Silicos-it solubility (mg/ml) | 5.05E-05 |
| Silicos-it solubility (mol/l) | 1.48E-07 |
| Silicos-it class | Poorly soluble |
| Pgp substrate | |
| Log kp (cm/s) | -4.85 |
| Lipinski number of violations | 0 |
| Ghose number of violations | 1 |
| Veber number of violations | 0 |
| Egan number of violations | 1 |
| Muegge number of violations | 0 |
| Bioavailability score | 0.55 |
| Pains number of alerts | 0 |
| Brenk number of alerts | 1 |
| Leadlikeness number of violations | 1 |
| Synthetic accessibility | 3.59 |
| Pharmacokinetic Properties (ADMETLab) | |
|---|---|
| Logs | -5.938 |
| Logd | 3.815 |
| Logp | 3.698 |
| F (20%) | 0.007 |
| F (30%) | 0.007 |
| Mdck | 4.05E-05 |
| Ppb | 0.955 |
| Vdss | 0.911 |
| Fu | 0.0365 |
| Cyp1a2-inh | 0.658 |
| Cyp1a2-sub | 0.633 |
| Cyp2c19-inh | 0.888 |
| Cyp2c19-sub | 0.798 |
| Cl | 3.46 |
| T12 | 0.093 |
| H-ht | 0.857 |
| Dili | 0.094 |
| Roa | 0.82 |
| Fdamdd | 0.944 |
| Skinsen | 0.152 |
| Ec | 0.003 |
| Ei | 0.01 |
| Respiratory | 0.664 |
| Bcf | 0.496 |
| Igc50 | 2.548 |
| Lc50 | 2.834 |
| Lc50dm | 3.867 |
| Nr-ar | 0.041 |
| Nr-ar-lbd | 0.089 |
| Nr-ahr | 0.78 |
| Nr-aromatase | 0.08 |
| Nr-er | 0.788 |
| Nr-er-lbd | 0.688 |
| Nr-ppar-gamma | 0.803 |
| Sr-are | 0.391 |
| Sr-atad5 | 0.015 |
| Sr-hse | 0.088 |
| Sr-mmp | 0.266 |
| Sr-p53 | 0.421 |
| Vol | 368.021 |
| Dense | 1.017 |
| Flex | 23 |
| Nstereo | 0.261 |
| 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 | 0.849 |
| Fsp3 | 4.73 |
| Mce-18 | 0.7 |
| Natural product-likeness | 100.059 |
| Alarm nmr | -0.944 |
| Bms | 2 |
| Chelating | 0 |
| Pfizer | 4 |
| Gsk | Rejected |
| Goldentriangle | Accepted |