| General Information | |
|---|---|
| ZINC ID | ZINC000038307097 |
| Molecular Weight (Da) | 350 |
| SMILES | O=C1/C(=C/c2cccc(Oc3ccccc3)c2)N=C2SCCCCN12 |
| Molecular Formula | C20N2O2S1 |
| Action | Antagonist |
| Physicochemical Details | |
|---|---|
| Molar Refractivity | 101.853 |
| HBA | 4 |
| HBD | 0 |
| Rotatable Bonds | 3 |
| Heavy Atoms | 25 |
| LogP | 4.43 |
| Activity (Ki) in nM | 1584.89 |
| Polar Surface Area (PSA) | 67.2 |
| 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 | 1.13106 |
| Pharmacokinetic Properties (SwissADME) | |
|---|---|
| Number of aromatic heavy atoms | 12 |
| Fraction csp3 | 0.2 |
| Ilogp | 3.03 |
| Xlogp3 | 4.47 |
| Wlogp | 3.67 |
| Mlogp | 3.26 |
| Silicos-it log p | 4.32 |
| Consensus log p | 3.75 |
| Esol log s | -4.99 |
| Esol solubility (mg/ml) | 0.00362 |
| Esol solubility (mol/l) | 0.0000103 |
| Esol class | Moderately |
| Ali log s | -5.6 |
| Ali solubility (mg/ml) | 0.000878 |
| Ali solubility (mol/l) | 0.00000251 |
| Ali class | Moderately |
| Silicos-it logsw | -5.95 |
| Silicos-it solubility (mg/ml) | 0.00039 |
| Silicos-it solubility (mol/l) | 0.00000111 |
| Silicos-it class | Moderately soluble |
| Pgp substrate | |
| Log kp (cm/s) | -5.26 |
| 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 | 1 |
| Brenk number of alerts | 1 |
| Leadlikeness number of violations | 2 |
| Synthetic accessibility | 3.71 |
| Pharmacokinetic Properties (ADMETLab) | |
|---|---|
| Logs | -5.409 |
| Logd | 3.817 |
| Logp | 4.064 |
| F (20%) | 0.004 |
| F (30%) | 0.004 |
| Mdck | - |
| Ppb | 99.93% |
| Vdss | 0.413 |
| Fu | 1.37% |
| Cyp1a2-inh | 0.97 |
| Cyp1a2-sub | 0.158 |
| Cyp2c19-inh | 0.909 |
| Cyp2c19-sub | 0.12 |
| Cl | 4.594 |
| T12 | 0.129 |
| H-ht | 0.888 |
| Dili | 0.933 |
| Roa | 0.167 |
| Fdamdd | 0.903 |
| Skinsen | 0.521 |
| Ec | 0.003 |
| Ei | 0.023 |
| Respiratory | 0.772 |
| Bcf | 2.562 |
| Igc50 | 4.32 |
| Lc50 | 5.515 |
| Lc50dm | 5.996 |
| Nr-ar | 0.011 |
| Nr-ar-lbd | 0.033 |
| Nr-ahr | 0.94 |
| Nr-aromatase | 0.97 |
| Nr-er | 0.965 |
| Nr-er-lbd | 0.021 |
| Nr-ppar-gamma | 0.149 |
| Sr-are | 0.89 |
| Sr-atad5 | 0.334 |
| Sr-hse | 0.078 |
| Sr-mmp | 0.9 |
| Sr-p53 | 0.723 |
| Vol | 354.605 |
| Dense | 0.987 |
| Flex | 0.12 |
| Nstereo | 0 |
| Nongenotoxic carcinogenicity | 0 |
| Ld50 oral | 0 |
| Genotoxic carcinogenicity mutagenicity | 1 |
| Surechembl | 0 |
| Nonbiodegradable | 0 |
| Skin sensitization | 3 |
| Acute aquatic toxicity | - |
| Toxicophores | 1 |
| Qed | 0.763 |
| Synth | 2.487 |
| Fsp3 | 0.2 |
| Mce-18 | 44.333 |
| Natural product-likeness | -0.983 |
| Alarm nmr | 4 |
| Bms | 0 |
| Chelating | 0 |
| Pfizer | - |
| Gsk | Rejected |
| Goldentriangle | Accepted |