| General Information | |
|---|---|
| ZINC ID | ZINC000028948368 |
| Molecular Weight (Da) | 403 |
| SMILES | CSC(=S)N1CC(C)(C)CS/C1=Nc1ccccc1Oc1ccccc1 |
| Molecular Formula | C20N2O1S3 |
| Action | Agonist |
| Physicochemical Details | |
|---|---|
| Molar Refractivity | 117.681 |
| HBA | 4 |
| HBD | 0 |
| Rotatable Bonds | 5 |
| Heavy Atoms | 26 |
| LogP | 6.796 |
| Activity (Ki) in nM | 2951.209 |
| Polar Surface Area (PSA) | 107.52 |
| 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 | 1.00302076 |
| Pharmacokinetic Properties (SwissADME) | |
|---|---|
| Number of aromatic heavy atoms | 12 |
| Fraction csp3 | 0.3 |
| Ilogp | 3.54 |
| Xlogp3 | 6.32 |
| Wlogp | 5.81 |
| Mlogp | 4.05 |
| Silicos-it log p | 5.94 |
| Consensus log p | 5.13 |
| Esol log s | -6.33 |
| Esol solubility (mg/ml) | 1.89E-04 |
| Esol solubility (mol/l) | 4.69E-07 |
| Esol class | Poorly sol |
| Ali log s | -8.37 |
| Ali solubility (mg/ml) | 1.73E-06 |
| Ali solubility (mol/l) | 4.29E-09 |
| Ali class | Poorly sol |
| Silicos-it logsw | -6.58 |
| Silicos-it solubility (mg/ml) | 1.07E-04 |
| Silicos-it solubility (mol/l) | 2.65E-07 |
| Silicos-it class | Poorly soluble |
| Pgp substrate | |
| Log kp (cm/s) | -4.27 |
| Lipinski number of violations | 0 |
| 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 | 4.05 |
| Pharmacokinetic Properties (ADMETLab) | |
|---|---|
| Logs | -5.701 |
| Logd | 4.663 |
| Logp | 5.015 |
| F (20%) | 0.001 |
| F (30%) | 0 |
| Mdck | 1.49E-05 |
| Ppb | 0.9994 |
| Vdss | 1.067 |
| Fu | 0.0091 |
| Cyp1a2-inh | 0.837 |
| Cyp1a2-sub | 0.589 |
| Cyp2c19-inh | 0.918 |
| Cyp2c19-sub | 0.598 |
| Cl | 9.054 |
| T12 | 0.078 |
| H-ht | 0.263 |
| Dili | 0.965 |
| Roa | 0.066 |
| Fdamdd | 0.643 |
| Skinsen | 0.914 |
| Ec | 0.005 |
| Ei | 0.474 |
| Respiratory | 0.922 |
| Bcf | 2.239 |
| Igc50 | 5.068 |
| Lc50 | 6.495 |
| Lc50dm | 6.108 |
| Nr-ar | 0.024 |
| Nr-ar-lbd | 0.068 |
| Nr-ahr | 0.932 |
| Nr-aromatase | 0.978 |
| Nr-er | 0.763 |
| Nr-er-lbd | 0.358 |
| Nr-ppar-gamma | 0.952 |
| Sr-are | 0.94 |
| Sr-atad5 | 0.531 |
| Sr-hse | 0.982 |
| Sr-mmp | 0.96 |
| Sr-p53 | 0.238 |
| Vol | 394.026 |
| Dense | 1.02 |
| Flex | 20 |
| Nstereo | 0.25 |
| 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 | 0.57 |
| Fsp3 | 2.871 |
| Mce-18 | 0.3 |
| Natural product-likeness | 40.154 |
| Alarm nmr | -0.804 |
| Bms | 4 |
| Chelating | 0 |
| Pfizer | 4 |
| Gsk | Rejected |
| Goldentriangle | Rejected |