| General Information | |
|---|---|
| ZINC ID | ZINC000038208906 |
| Molecular Weight (Da) | 367 |
| SMILES | Cc1ncsc1CCn1cc(C(=O)C2C(C)(C)C2(C)C)c2ccccc21 |
| Molecular Formula | C22N2O1S1 |
| Action | Agonist |
| Physicochemical Details | |
|---|---|
| Molar Refractivity | 105.995 |
| HBA | 2 |
| HBD | 0 |
| Rotatable Bonds | 5 |
| Heavy Atoms | 26 |
| LogP | 4.118 |
| Activity (Ki) in nM | 1995.26 |
| Polar Surface Area (PSA) | 63.13 |
| 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 | 1.12036883 |
| Pharmacokinetic Properties (SwissADME) | |
|---|---|
| Number of aromatic heavy atoms | 14 |
| Fraction csp3 | 0.45 |
| Ilogp | 3.74 |
| Xlogp3 | 5.16 |
| Wlogp | 5.51 |
| Mlogp | 3.1 |
| Silicos-it log p | 6.4 |
| Consensus log p | 4.78 |
| Esol log s | -5.43 |
| Esol solubility (mg/ml) | 0.00136 |
| Esol solubility (mol/l) | 0.0000037 |
| Esol class | Moderately |
| Ali log s | -6.23 |
| Ali solubility (mg/ml) | 0.000215 |
| Ali solubility (mol/l) | 0.00000058 |
| Ali class | Poorly sol |
| Silicos-it logsw | -7.09 |
| Silicos-it solubility (mg/ml) | 0.0000297 |
| Silicos-it solubility (mol/l) | 8.09E-08 |
| Silicos-it class | Poorly soluble |
| Pgp substrate | |
| Log kp (cm/s) | -4.87 |
| Lipinski number of violations | 0 |
| Ghose number of violations | 0 |
| Veber number of violations | 0 |
| Egan number of violations | 0 |
| Muegge number of violations | 1 |
| Bioavailability score | 0.55 |
| Pains number of alerts | 0 |
| Brenk number of alerts | 0 |
| Leadlikeness number of violations | 2 |
| Synthetic accessibility | 3.16 |
| Pharmacokinetic Properties (ADMETLab) | |
|---|---|
| Logs | -6.487 |
| Logd | 4.087 |
| Logp | 5.159 |
| F (20%) | 0.41 |
| F (30%) | 0.953 |
| Mdck | - |
| Ppb | 97.27% |
| Vdss | 1.308 |
| Fu | 2.35% |
| Cyp1a2-inh | 0.22 |
| Cyp1a2-sub | 0.942 |
| Cyp2c19-inh | 0.824 |
| Cyp2c19-sub | 0.651 |
| Cl | 4.871 |
| T12 | 0.03 |
| H-ht | 0.509 |
| Dili | 0.947 |
| Roa | 0.288 |
| Fdamdd | 0.86 |
| Skinsen | 0.057 |
| Ec | 0.003 |
| Ei | 0.02 |
| Respiratory | 0.933 |
| Bcf | 1.729 |
| Igc50 | 4.812 |
| Lc50 | 6.303 |
| Lc50dm | 5.869 |
| Nr-ar | 0.015 |
| Nr-ar-lbd | 0.006 |
| Nr-ahr | 0.476 |
| Nr-aromatase | 0.93 |
| Nr-er | 0.42 |
| Nr-er-lbd | 0.714 |
| Nr-ppar-gamma | 0.273 |
| Sr-are | 0.486 |
| Sr-atad5 | 0.006 |
| Sr-hse | 0.222 |
| Sr-mmp | 0.475 |
| Sr-p53 | 0.017 |
| Vol | 385.68 |
| Dense | 0.949 |
| Flex | 0.263 |
| Nstereo | 0 |
| Nongenotoxic carcinogenicity | 0 |
| Ld50 oral | 0 |
| Genotoxic carcinogenicity mutagenicity | 0 |
| Surechembl | 0 |
| Nonbiodegradable | 0 |
| Skin sensitization | 1 |
| Acute aquatic toxicity | - |
| Toxicophores | 4 |
| Qed | 0.558 |
| Synth | 2.738 |
| Fsp3 | 0.455 |
| Mce-18 | 56.875 |
| Natural product-likeness | -1.128 |
| Alarm nmr | 1 |
| Bms | 0 |
| Chelating | 0 |
| Pfizer | - |
| Gsk | Rejected |
| Goldentriangle | Accepted |