| General Information | |
|---|---|
| ZINC ID | ZINC000066077734 |
| Molecular Weight (Da) | 401 |
| SMILES | Cc1c(C(C)(C)C)s/c(=NS(=O)(=O)c2cccc3ccccc23)n1C1CC1 |
| Molecular Formula | C21N2O2S2 |
| Action | Agonist |
| Physicochemical Details | |
|---|---|
| Molar Refractivity | 109.822 |
| HBA | 2 |
| HBD | 0 |
| Rotatable Bonds | 4 |
| Heavy Atoms | 27 |
| LogP | 6.062 |
| Activity (Ki) in nM | 15.849 |
| Polar Surface Area (PSA) | 88.05 |
| 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 | 0 |
| Glucocorticoid receptor binding | + |
| Thyroid receptor binding | + |
| Androgen receptor binding | - |
| Plasma protein binding | 1.07436156 |
| Pharmacokinetic Properties (SwissADME) | |
|---|---|
| Number of aromatic heavy atoms | 15 |
| Fraction csp3 | 0.38 |
| Ilogp | 4.03 |
| Xlogp3 | 5.71 |
| Wlogp | 5.95 |
| Mlogp | 3.47 |
| Silicos-it log p | 5.49 |
| Consensus log p | 4.93 |
| Esol log s | -6.07 |
| Esol solubility (mg/ml) | 0.000343 |
| Esol solubility (mol/l) | 0.00000085 |
| Esol class | Poorly sol |
| Ali log s | -7.33 |
| Ali solubility (mg/ml) | 0.0000189 |
| Ali solubility (mol/l) | 4.73E-08 |
| Ali class | Poorly sol |
| Silicos-it logsw | -6.76 |
| Silicos-it solubility (mg/ml) | 0.0000701 |
| Silicos-it solubility (mol/l) | 0.00000017 |
| Silicos-it class | Poorly soluble |
| Pgp substrate | |
| Log kp (cm/s) | -4.69 |
| Lipinski number of violations | 0 |
| Ghose number of violations | 1 |
| Veber number of violations | 0 |
| Egan number of violations | 1 |
| 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 | 4.09 |
| Pharmacokinetic Properties (ADMETLab) | |
|---|---|
| Logs | -4.742 |
| Logd | 2.286 |
| Logp | 4.856 |
| F (20%) | 0.121 |
| F (30%) | 0.835 |
| Mdck | 1.63E-05 |
| Ppb | 0.9965 |
| Vdss | 0.832 |
| Fu | 0.0159 |
| Cyp1a2-inh | 0.48 |
| Cyp1a2-sub | 0.61 |
| Cyp2c19-inh | 0.954 |
| Cyp2c19-sub | 0.892 |
| Cl | 0.971 |
| T12 | 0.052 |
| H-ht | 0.377 |
| Dili | 0.984 |
| Roa | 0.06 |
| Fdamdd | 0.915 |
| Skinsen | 0.079 |
| Ec | 0.003 |
| Ei | 0.046 |
| Respiratory | 0.05 |
| Bcf | 1.735 |
| Igc50 | 4.465 |
| Lc50 | 5.221 |
| Lc50dm | 4.855 |
| Nr-ar | 0.028 |
| Nr-ar-lbd | 0.008 |
| Nr-ahr | 0.166 |
| Nr-aromatase | 0.902 |
| Nr-er | 0.147 |
| Nr-er-lbd | 0.012 |
| Nr-ppar-gamma | 0.651 |
| Sr-are | 0.764 |
| Sr-atad5 | 0.001 |
| Sr-hse | 0.006 |
| Sr-mmp | 0.892 |
| Sr-p53 | 0.007 |
| Vol | 395.683 |
| Dense | 1.011 |
| Flex | 0.182 |
| Nstereo | 0 |
| Nongenotoxic carcinogenicity | 0 |
| Ld50 oral | 0 |
| Genotoxic carcinogenicity mutagenicity | 1 |
| Surechembl | 0 |
| Nonbiodegradable | 1 |
| Skin sensitization | 0 |
| Acute aquatic toxicity | 0 |
| Toxicophores | 1 |
| Qed | 0.626 |
| Synth | 2.751 |
| Fsp3 | 0.381 |
| Mce-18 | 57.379 |
| Natural product-likeness | -1.121 |
| Alarm nmr | 2 |
| Bms | 0 |
| Chelating | 0 |
| Pfizer | 0 |
| Gsk | Rejected |
| Goldentriangle | Accepted |