| General Information | |
|---|---|
| ZINC ID | ZINC000028954330 |
| Molecular Weight (Da) | 359 |
| SMILES | COc1cccc(C(=O)/N=c2sc(C(C)(C)C)c(C)n2CC2CC2)c1 |
| Molecular Formula | C20N2O2S1 |
| Action | Agonist |
| Physicochemical Details | |
|---|---|
| Molar Refractivity | 100.989 |
| HBA | 2 |
| HBD | 0 |
| Rotatable Bonds | 5 |
| Heavy Atoms | 25 |
| LogP | 5.765 |
| Activity (Ki) in nM | 23.988 |
| Polar Surface Area (PSA) | 71.83 |
| 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 | 1.11615204 |
| Pharmacokinetic Properties (SwissADME) | |
|---|---|
| Number of aromatic heavy atoms | 11 |
| Fraction csp3 | 0.5 |
| Ilogp | 4.23 |
| Xlogp3 | 4.93 |
| Wlogp | 4.25 |
| Mlogp | 3.78 |
| Silicos-it log p | 5.98 |
| Consensus log p | 4.64 |
| Esol log s | -5.1 |
| Esol solubility (mg/ml) | 2.86E-03 |
| Esol solubility (mol/l) | 7.98E-06 |
| Esol class | Moderately |
| Ali log s | -6.18 |
| Ali solubility (mg/ml) | 2.39E-04 |
| Ali solubility (mol/l) | 6.68E-07 |
| Ali class | Poorly sol |
| Silicos-it logsw | -5.67 |
| Silicos-it solubility (mg/ml) | 7.66E-04 |
| Silicos-it solubility (mol/l) | 2.14E-06 |
| Silicos-it class | Moderately soluble |
| Pgp substrate | |
| Log kp (cm/s) | -4.99 |
| 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 | 3.65 |
| Pharmacokinetic Properties (ADMETLab) | |
|---|---|
| Logs | -5.659 |
| Logd | 4.319 |
| Logp | 4.892 |
| F (20%) | 0.563 |
| F (30%) | 0.903 |
| Mdck | 1.37E-05 |
| Ppb | 0.9926 |
| Vdss | 0.97 |
| Fu | 0.0205 |
| Cyp1a2-inh | 0.648 |
| Cyp1a2-sub | 0.956 |
| Cyp2c19-inh | 0.935 |
| Cyp2c19-sub | 0.789 |
| Cl | 3.687 |
| T12 | 0.081 |
| H-ht | 0.265 |
| Dili | 0.353 |
| Roa | 0.036 |
| Fdamdd | 0.81 |
| Skinsen | 0.075 |
| Ec | 0.003 |
| Ei | 0.035 |
| Respiratory | 0.481 |
| Bcf | 2.793 |
| Igc50 | 4.033 |
| Lc50 | 5.562 |
| Lc50dm | 5 |
| Nr-ar | 0.011 |
| Nr-ar-lbd | 0.006 |
| Nr-ahr | 0.092 |
| Nr-aromatase | 0.555 |
| Nr-er | 0.313 |
| Nr-er-lbd | 0.02 |
| Nr-ppar-gamma | 0.068 |
| Sr-are | 0.431 |
| Sr-atad5 | 0.006 |
| Sr-hse | 0.054 |
| Sr-mmp | 0.753 |
| Sr-p53 | 0.006 |
| Vol | 371.071 |
| Dense | 0.965 |
| Flex | 16 |
| Nstereo | 0.375 |
| Nongenotoxic carcinogenicity | 0 |
| Ld50 oral | 0 |
| Genotoxic carcinogenicity mutagenicity | 0 |
| Surechembl | 0 |
| Nonbiodegradable | 0 |
| Skin sensitization | 1 |
| Acute aquatic toxicity | 0 |
| Toxicophores | 0 |
| Qed | 1 |
| Synth | 0.817 |
| Fsp3 | 2.554 |
| Mce-18 | 0.5 |
| Natural product-likeness | 44 |
| Alarm nmr | -1.469 |
| Bms | 4 |
| Chelating | 0 |
| Pfizer | 0 |
| Gsk | Rejected |
| Goldentriangle | Rejected |