| General Information | |
|---|---|
| ZINC ID | ZINC000058487725 |
| Molecular Weight (Da) | 336 |
| SMILES | C/C(=NOC(=O)Nc1ccccc1)c1cccc(-c2cccs2)c1 |
| Molecular Formula | C19N2O2S1 |
| Action | Antagonist |
| Physicochemical Details | |
|---|---|
| Molar Refractivity | 96.417 |
| HBA | 3 |
| HBD | 1 |
| Rotatable Bonds | 5 |
| Heavy Atoms | 24 |
| LogP | 4.936 |
| Activity (Ki) in nM | 10000 |
| Polar Surface Area (PSA) | 78.93 |
| 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 | 0.96670371 |
| Pharmacokinetic Properties (SwissADME) | |
|---|---|
| Number of aromatic heavy atoms | 17 |
| Fraction csp3 | 0.05 |
| Ilogp | 3.15 |
| Xlogp3 | 4.7 |
| Wlogp | 5.2 |
| Mlogp | 3.46 |
| Silicos-it log p | 4.96 |
| Consensus log p | 4.29 |
| Esol log s | -5.01 |
| Esol solubility (mg/ml) | 3.25E-03 |
| Esol solubility (mol/l) | 9.66E-06 |
| Esol class | Moderately |
| Ali log s | -6.09 |
| Ali solubility (mg/ml) | 2.76E-04 |
| Ali solubility (mol/l) | 8.21E-07 |
| Ali class | Poorly sol |
| Silicos-it logsw | -6.89 |
| Silicos-it solubility (mg/ml) | 4.32E-05 |
| Silicos-it solubility (mol/l) | 1.29E-07 |
| Silicos-it class | Poorly soluble |
| Pgp substrate | |
| Log kp (cm/s) | -5.02 |
| 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 | 3 |
| Leadlikeness number of violations | 1 |
| Synthetic accessibility | 3.07 |
| Pharmacokinetic Properties (ADMETLab) | |
|---|---|
| Logs | -6.101 |
| Logd | 4.497 |
| Logp | 5.005 |
| F (20%) | 0.003 |
| F (30%) | 0.96 |
| Mdck | 1.73E-05 |
| Ppb | 0.9786 |
| Vdss | 0.473 |
| Fu | 0.0148 |
| Cyp1a2-inh | 0.992 |
| Cyp1a2-sub | 0.559 |
| Cyp2c19-inh | 0.889 |
| Cyp2c19-sub | 0.067 |
| Cl | 0.481 |
| T12 | 0.067 |
| H-ht | 0.317 |
| Dili | 0.944 |
| Roa | 0.088 |
| Fdamdd | 0.087 |
| Skinsen | 0.705 |
| Ec | 0.003 |
| Ei | 0.165 |
| Respiratory | 0.807 |
| Bcf | 2.066 |
| Igc50 | 4.906 |
| Lc50 | 5.883 |
| Lc50dm | 5.862 |
| Nr-ar | 0.679 |
| Nr-ar-lbd | 0.11 |
| Nr-ahr | 0.969 |
| Nr-aromatase | 0.329 |
| Nr-er | 0.946 |
| Nr-er-lbd | 0.062 |
| Nr-ppar-gamma | 0.947 |
| Sr-are | 0.747 |
| Sr-atad5 | 0.881 |
| Sr-hse | 0.155 |
| Sr-mmp | 0.931 |
| Sr-p53 | 0.768 |
| Vol | 343.229 |
| Dense | 0.979 |
| Flex | 19 |
| Nstereo | 0.316 |
| Nongenotoxic carcinogenicity | 0 |
| Ld50 oral | 0 |
| Genotoxic carcinogenicity mutagenicity | 1 |
| Surechembl | 2 |
| Nonbiodegradable | 3 |
| Skin sensitization | 0 |
| Acute aquatic toxicity | 4 |
| Toxicophores | 1 |
| Qed | 3 |
| Synth | 0.394 |
| Fsp3 | 2.132 |
| Mce-18 | 0.053 |
| Natural product-likeness | 15 |
| Alarm nmr | -1.663 |
| Bms | 1 |
| Chelating | 0 |
| Pfizer | 4 |
| Gsk | Rejected |
| Goldentriangle | Rejected |