| General Information | |
|---|---|
| ZINC ID | ZINC000028948367 |
| Molecular Weight (Da) | 387 |
| SMILES | CSC(=S)N1CC(C)(C)CS/C1=Nc1ccccc1-c1ccccc1 |
| Molecular Formula | C20N2S3 |
| Action | Agonist |
| Physicochemical Details | |
|---|---|
| Molar Refractivity | 116.577 |
| HBA | 3 |
| HBD | 0 |
| Rotatable Bonds | 4 |
| Heavy Atoms | 25 |
| LogP | 6.754 |
| Activity (Ki) in nM | 1000 |
| 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 | 0.9688189 |
| Pharmacokinetic Properties (SwissADME) | |
|---|---|
| Number of aromatic heavy atoms | 12 |
| Fraction csp3 | 0.3 |
| Ilogp | 3.44 |
| Xlogp3 | 6.42 |
| Wlogp | 5.68 |
| Mlogp | 4.39 |
| Silicos-it log p | 6.4 |
| Consensus log p | 5.27 |
| Esol log s | -6.37 |
| Esol solubility (mg/ml) | 1.64E-04 |
| Esol solubility (mol/l) | 4.24E-07 |
| Esol class | Poorly sol |
| Ali log s | -8.28 |
| Ali solubility (mg/ml) | 2.04E-06 |
| Ali solubility (mol/l) | 5.28E-09 |
| Ali class | Poorly sol |
| Silicos-it logsw | -6.85 |
| Silicos-it solubility (mg/ml) | 5.46E-05 |
| Silicos-it solubility (mol/l) | 1.41E-07 |
| Silicos-it class | Poorly soluble |
| Pgp substrate | |
| Log kp (cm/s) | -4.1 |
| Lipinski number of violations | 1 |
| Ghose number of violations | 1 |
| 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 | 3.94 |
| Pharmacokinetic Properties (ADMETLab) | |
|---|---|
| Logs | -5.876 |
| Logd | 4.813 |
| Logp | 5.143 |
| F (20%) | 0.001 |
| F (30%) | 0 |
| Mdck | 1.91E-05 |
| Ppb | 0.993 |
| Vdss | 1.523 |
| Fu | 0.0098 |
| Cyp1a2-inh | 0.951 |
| Cyp1a2-sub | 0.522 |
| Cyp2c19-inh | 0.897 |
| Cyp2c19-sub | 0.249 |
| Cl | 7.463 |
| T12 | 0.033 |
| H-ht | 0.494 |
| Dili | 0.968 |
| Roa | 0.073 |
| Fdamdd | 0.161 |
| Skinsen | 0.847 |
| Ec | 0.005 |
| Ei | 0.328 |
| Respiratory | 0.851 |
| Bcf | 2.296 |
| Igc50 | 5.062 |
| Lc50 | 6.586 |
| Lc50dm | 6.147 |
| Nr-ar | 0.028 |
| Nr-ar-lbd | 0.346 |
| Nr-ahr | 0.931 |
| Nr-aromatase | 0.978 |
| Nr-er | 0.779 |
| Nr-er-lbd | 0.643 |
| Nr-ppar-gamma | 0.965 |
| Sr-are | 0.958 |
| Sr-atad5 | 0.764 |
| Sr-hse | 0.983 |
| Sr-mmp | 0.96 |
| Sr-p53 | 0.577 |
| Vol | 385.236 |
| Dense | 1.002 |
| Flex | 20 |
| Nstereo | 0.2 |
| 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 | 0.582 |
| Fsp3 | 2.892 |
| Mce-18 | 0.3 |
| Natural product-likeness | 40.154 |
| Alarm nmr | -0.664 |
| Bms | 3 |
| Chelating | 0 |
| Pfizer | 4 |
| Gsk | Rejected |
| Goldentriangle | Rejected |