| General Information | |
|---|---|
| ZINC ID | ZINC000028948362 |
| Molecular Weight (Da) | 341 |
| SMILES | COc1ccccc1/N=C1SCC(C)(C)CN1C(=S)SC |
| Molecular Formula | C15N2O1S3 |
| Action | Agonist |
| Physicochemical Details | |
|---|---|
| Molar Refractivity | 97.904 |
| HBA | 4 |
| HBD | 0 |
| Rotatable Bonds | 4 |
| Heavy Atoms | 21 |
| LogP | 5.219 |
| Activity (Ki) in nM | 18.197 |
| Polar Surface Area (PSA) | 107.52 |
| 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 | 0.85847622 |
| Pharmacokinetic Properties (SwissADME) | |
|---|---|
| Number of aromatic heavy atoms | 6 |
| Fraction csp3 | 0.47 |
| Ilogp | 3.25 |
| Xlogp3 | 4.76 |
| Wlogp | 4.02 |
| Mlogp | 2.83 |
| Silicos-it log p | 4.83 |
| Consensus log p | 3.94 |
| Esol log s | -4.9 |
| Esol solubility (mg/ml) | 4.31E-03 |
| Esol solubility (mol/l) | 1.27E-05 |
| Esol class | Moderately |
| Ali log s | -6.75 |
| Ali solubility (mg/ml) | 6.08E-05 |
| Ali solubility (mol/l) | 1.78E-07 |
| Ali class | Poorly sol |
| Silicos-it logsw | -4.49 |
| Silicos-it solubility (mg/ml) | 1.09E-02 |
| Silicos-it solubility (mol/l) | 3.21E-05 |
| Silicos-it class | Moderately soluble |
| Pgp substrate | |
| Log kp (cm/s) | -5 |
| 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 | 2 |
| Leadlikeness number of violations | 1 |
| Synthetic accessibility | 3.7 |
| Pharmacokinetic Properties (ADMETLab) | |
|---|---|
| Logs | -5.103 |
| Logd | 4.047 |
| Logp | 3.809 |
| F (20%) | 0.002 |
| F (30%) | 0.002 |
| Mdck | 2.08E-05 |
| Ppb | 0.981 |
| Vdss | 1.764 |
| Fu | 0.0167 |
| Cyp1a2-inh | 0.954 |
| Cyp1a2-sub | 0.931 |
| Cyp2c19-inh | 0.949 |
| Cyp2c19-sub | 0.903 |
| Cl | 9.518 |
| T12 | 0.157 |
| H-ht | 0.798 |
| Dili | 0.965 |
| Roa | 0.147 |
| Fdamdd | 0.084 |
| Skinsen | 0.806 |
| Ec | 0.036 |
| Ei | 0.425 |
| Respiratory | 0.927 |
| Bcf | 2.221 |
| Igc50 | 4.441 |
| Lc50 | 5.68 |
| Lc50dm | 5.915 |
| Nr-ar | 0.026 |
| Nr-ar-lbd | 0.04 |
| Nr-ahr | 0.937 |
| Nr-aromatase | 0.979 |
| Nr-er | 0.505 |
| Nr-er-lbd | 0.462 |
| Nr-ppar-gamma | 0.956 |
| Sr-are | 0.922 |
| Sr-atad5 | 0.82 |
| Sr-hse | 0.979 |
| Sr-mmp | 0.93 |
| Sr-p53 | 0.489 |
| Vol | 324.012 |
| Dense | 1.05 |
| Flex | 14 |
| Nstereo | 0.286 |
| Nongenotoxic carcinogenicity | 0 |
| Ld50 oral | 2 |
| Genotoxic carcinogenicity mutagenicity | 0 |
| Surechembl | 1 |
| Nonbiodegradable | 4 |
| Skin sensitization | 0 |
| Acute aquatic toxicity | 4 |
| Toxicophores | 1 |
| Qed | 4 |
| Synth | 0.743 |
| Fsp3 | 3.054 |
| Mce-18 | 0.467 |
| Natural product-likeness | 31.818 |
| Alarm nmr | -0.887 |
| Bms | 4 |
| Chelating | 0 |
| Pfizer | 4 |
| Gsk | Rejected |
| Goldentriangle | Accepted |