| General Information | |
|---|---|
| ZINC ID | ZINC000028948359 |
| Molecular Weight (Da) | 345 |
| SMILES | CSC(=S)N1CC(C)(C)CS/C1=Nc1ccccc1Cl |
| Molecular Formula | C14Cl1N2S3 |
| Action | Agonist |
| Physicochemical Details | |
|---|---|
| Molar Refractivity | 96.245 |
| HBA | 3 |
| HBD | 0 |
| Rotatable Bonds | 3 |
| Heavy Atoms | 20 |
| LogP | 5.9 |
| Activity (Ki) in nM | 724.436 |
| 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 | 0.87105798 |
| Pharmacokinetic Properties (SwissADME) | |
|---|---|
| Number of aromatic heavy atoms | 6 |
| Fraction csp3 | 0.43 |
| Ilogp | 3.28 |
| Xlogp3 | 5.42 |
| Wlogp | 4.67 |
| Mlogp | 3.71 |
| Silicos-it log p | 5.43 |
| Consensus log p | 4.5 |
| Esol log s | -5.42 |
| Esol solubility (mg/ml) | 1.32E-03 |
| Esol solubility (mol/l) | 3.83E-06 |
| Esol class | Moderately |
| Ali log s | -7.24 |
| Ali solubility (mg/ml) | 1.99E-05 |
| Ali solubility (mol/l) | 5.76E-08 |
| Ali class | Poorly sol |
| Silicos-it logsw | -4.98 |
| Silicos-it solubility (mg/ml) | 3.61E-03 |
| Silicos-it solubility (mol/l) | 1.05E-05 |
| Silicos-it class | Moderately soluble |
| Pgp substrate | |
| Log kp (cm/s) | -4.56 |
| 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 | 1 |
| Synthetic accessibility | 3.77 |
| Pharmacokinetic Properties (ADMETLab) | |
|---|---|
| Logs | -5.227 |
| Logd | 4.3 |
| Logp | 4.295 |
| F (20%) | 0.001 |
| F (30%) | 0.001 |
| Mdck | 2.14E-05 |
| Ppb | 0.9936 |
| Vdss | 1.915 |
| Fu | 0.0135 |
| Cyp1a2-inh | 0.929 |
| Cyp1a2-sub | 0.827 |
| Cyp2c19-inh | 0.926 |
| Cyp2c19-sub | 0.82 |
| Cl | 9.011 |
| T12 | 0.074 |
| H-ht | 0.567 |
| Dili | 0.969 |
| Roa | 0.074 |
| Fdamdd | 0.173 |
| Skinsen | 0.834 |
| Ec | 0.043 |
| Ei | 0.613 |
| Respiratory | 0.932 |
| Bcf | 2.641 |
| Igc50 | 4.821 |
| Lc50 | 6.087 |
| Lc50dm | 5.947 |
| Nr-ar | 0.02 |
| Nr-ar-lbd | 0.042 |
| Nr-ahr | 0.885 |
| Nr-aromatase | 0.982 |
| Nr-er | 0.66 |
| Nr-er-lbd | 0.482 |
| Nr-ppar-gamma | 0.96 |
| Sr-are | 0.937 |
| Sr-atad5 | 0.632 |
| Sr-hse | 0.982 |
| Sr-mmp | 0.952 |
| Sr-p53 | 0.435 |
| Vol | 313.137 |
| Dense | 1.099 |
| Flex | 14 |
| Nstereo | 0.214 |
| Nongenotoxic carcinogenicity | 0 |
| Ld50 oral | 3 |
| Genotoxic carcinogenicity mutagenicity | 0 |
| Surechembl | 1 |
| Nonbiodegradable | 4 |
| Skin sensitization | 1 |
| Acute aquatic toxicity | 4 |
| Toxicophores | 2 |
| Qed | 4 |
| Synth | 0.662 |
| Fsp3 | 3.137 |
| Mce-18 | 0.429 |
| Natural product-likeness | 32.2 |
| Alarm nmr | -1.207 |
| Bms | 3 |
| Chelating | 0 |
| Pfizer | 4 |
| Gsk | Rejected |
| Goldentriangle | Rejected |