| General Information | |
|---|---|
| ZINC ID | ZINC000028948329 |
| Molecular Weight (Da) | 353 |
| SMILES | CSC(=S)N1CC(C)(C)CS/C1=Nc1cccc(C(C)C)c1 |
| Molecular Formula | C17N2S3 |
| Action | Agonist |
| Physicochemical Details | |
|---|---|
| Molar Refractivity | 105.631 |
| HBA | 3 |
| HBD | 0 |
| Rotatable Bonds | 4 |
| Heavy Atoms | 22 |
| LogP | 6.43 |
| Activity (Ki) in nM | 33.113 |
| Polar Surface Area (PSA) | 98.29 |
| 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 | 0.96532368 |
| Pharmacokinetic Properties (SwissADME) | |
|---|---|
| Number of aromatic heavy atoms | 6 |
| Fraction csp3 | 0.53 |
| Ilogp | 3.53 |
| Xlogp3 | 5.92 |
| Wlogp | 5.14 |
| Mlogp | 3.93 |
| Silicos-it log p | 5.89 |
| Consensus log p | 4.88 |
| Esol log s | -5.69 |
| Esol solubility (mg/ml) | 7.14E-04 |
| Esol solubility (mol/l) | 2.03E-06 |
| Esol class | Moderately |
| Ali log s | -7.76 |
| Ali solubility (mg/ml) | 6.15E-06 |
| Ali solubility (mol/l) | 1.74E-08 |
| Ali class | Poorly sol |
| Silicos-it logsw | -5.18 |
| Silicos-it solubility (mg/ml) | 2.32E-03 |
| Silicos-it solubility (mol/l) | 6.59E-06 |
| Silicos-it class | Moderately soluble |
| Pgp substrate | |
| Log kp (cm/s) | -4.25 |
| 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 | 2 |
| Leadlikeness number of violations | 2 |
| Synthetic accessibility | 3.83 |
| Pharmacokinetic Properties (ADMETLab) | |
|---|---|
| Logs | -5.336 |
| Logd | 4.882 |
| Logp | 4.787 |
| F (20%) | 0.001 |
| F (30%) | 0.001 |
| Mdck | 2.34E-05 |
| Ppb | 0.9949 |
| Vdss | 1.683 |
| Fu | 0.0154 |
| Cyp1a2-inh | 0.907 |
| Cyp1a2-sub | 0.842 |
| Cyp2c19-inh | 0.905 |
| Cyp2c19-sub | 0.828 |
| Cl | 7.246 |
| T12 | 0.061 |
| H-ht | 0.293 |
| Dili | 0.961 |
| Roa | 0.041 |
| Fdamdd | 0.573 |
| Skinsen | 0.79 |
| Ec | 0.088 |
| Ei | 0.775 |
| Respiratory | 0.892 |
| Bcf | 2.486 |
| Igc50 | 4.951 |
| Lc50 | 6.095 |
| Lc50dm | 6.079 |
| Nr-ar | 0.022 |
| Nr-ar-lbd | 0.006 |
| Nr-ahr | 0.855 |
| Nr-aromatase | 0.988 |
| Nr-er | 0.615 |
| Nr-er-lbd | 0.228 |
| Nr-ppar-gamma | 0.887 |
| Sr-are | 0.926 |
| Sr-atad5 | 0.154 |
| Sr-hse | 0.981 |
| Sr-mmp | 0.959 |
| Sr-p53 | 0.221 |
| Vol | 349.814 |
| Dense | 1.007 |
| 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 | 0.651 |
| Fsp3 | 3.129 |
| Mce-18 | 0.529 |
| Natural product-likeness | 33.462 |
| Alarm nmr | -0.899 |
| Bms | 3 |
| Chelating | 0 |
| Pfizer | 4 |
| Gsk | Rejected |
| Goldentriangle | Rejected |