| General Information | |
|---|---|
| ZINC ID | ZINC000000870366 |
| Molecular Weight (Da) | 395 |
| SMILES | C=C(C)Cn1c(SCC(=O)OC)nc2sc3c(c2c1=O)CC(C)(C)OC3 |
| Molecular Formula | C18N2O4S2 |
| Action | Antagonist |
| Physicochemical Details | |
|---|---|
| Molar Refractivity | 105.055 |
| HBA | 5 |
| HBD | 0 |
| Rotatable Bonds | 6 |
| Heavy Atoms | 26 |
| LogP | 3.846 |
| Activity (Ki) in nM | 288.403 |
| Polar Surface Area (PSA) | 123.96 |
| 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 | 0.62305229 |
| Pharmacokinetic Properties (SwissADME) | |
|---|---|
| Number of aromatic heavy atoms | 9 |
| Fraction csp3 | 0.5 |
| Ilogp | 3.85 |
| Xlogp3 | 3.36 |
| Wlogp | 3 |
| Mlogp | 1.9 |
| Silicos-it log p | 4.82 |
| Consensus log p | 3.39 |
| Esol log s | -4.26 |
| Esol solubility (mg/ml) | 0.0215 |
| Esol solubility (mol/l) | 0.0000546 |
| Esol class | Moderately |
| Ali log s | -5.64 |
| Ali solubility (mg/ml) | 0.000902 |
| Ali solubility (mol/l) | 0.00000229 |
| Ali class | Moderately |
| Silicos-it logsw | -4.77 |
| Silicos-it solubility (mg/ml) | 0.0067 |
| Silicos-it solubility (mol/l) | 0.000017 |
| Silicos-it class | Moderately soluble |
| Pgp substrate | |
| Log kp (cm/s) | -6.32 |
| Lipinski number of violations | 0 |
| Ghose number of violations | 0 |
| Veber number of violations | 0 |
| Egan number of violations | 0 |
| Muegge number of violations | 0 |
| Bioavailability score | 0.55 |
| Pains number of alerts | 0 |
| Brenk number of alerts | 1 |
| Leadlikeness number of violations | 1 |
| Synthetic accessibility | 3.75 |
| Pharmacokinetic Properties (ADMETLab) | |
|---|---|
| Logs | -4.635 |
| Logd | 2.998 |
| Logp | 3.362 |
| F (20%) | 0.758 |
| F (30%) | 0.05 |
| Mdck | - |
| Ppb | 96.79% |
| Vdss | 1.286 |
| Fu | 1.61% |
| Cyp1a2-inh | 0.801 |
| Cyp1a2-sub | 0.625 |
| Cyp2c19-inh | 0.936 |
| Cyp2c19-sub | 0.538 |
| Cl | 7.753 |
| T12 | 0.093 |
| H-ht | 0.62 |
| Dili | 0.664 |
| Roa | 0.014 |
| Fdamdd | 0.032 |
| Skinsen | 0.83 |
| Ec | 0.006 |
| Ei | 0.052 |
| Respiratory | 0.677 |
| Bcf | 1.22 |
| Igc50 | 4.562 |
| Lc50 | 5.711 |
| Lc50dm | 5.67 |
| Nr-ar | 0.011 |
| Nr-ar-lbd | 0.134 |
| Nr-ahr | 0.946 |
| Nr-aromatase | 0.931 |
| Nr-er | 0.298 |
| Nr-er-lbd | 0.77 |
| Nr-ppar-gamma | 0.928 |
| Sr-are | 0.845 |
| Sr-atad5 | 0.038 |
| Sr-hse | 0.238 |
| Sr-mmp | 0.909 |
| Sr-p53 | 0.91 |
| Vol | 372.569 |
| Dense | 1.058 |
| Flex | 0.333 |
| Nstereo | 0 |
| Nongenotoxic carcinogenicity | 0 |
| Ld50 oral | 0 |
| Genotoxic carcinogenicity mutagenicity | 0 |
| Surechembl | 0 |
| Nonbiodegradable | 1 |
| Skin sensitization | 0 |
| Acute aquatic toxicity | - |
| Toxicophores | 1 |
| Qed | 0.336 |
| Synth | 2.875 |
| Fsp3 | 0.5 |
| Mce-18 | 46.667 |
| Natural product-likeness | -1.984 |
| Alarm nmr | 3 |
| Bms | 0 |
| Chelating | 0 |
| Pfizer | - |
| Gsk | Accepted |
| Goldentriangle | Accepted |