| General Information | |
|---|---|
| ZINC ID | ZINC000038345268 |
| Molecular Weight (Da) | 360 |
| SMILES | CCOC(=O)COc1cccc(/C=C2N=C3SCCCCN3C2=O)c1 |
| Molecular Formula | C18N2O4S1 |
| Action | Antagonist |
| Physicochemical Details | |
|---|---|
| Molar Refractivity | 97.677 |
| HBA | 6 |
| HBD | 0 |
| Rotatable Bonds | 6 |
| Heavy Atoms | 25 |
| LogP | 2.909 |
| Activity (Ki) in nM | 4786.3 |
| Polar Surface Area (PSA) | 93.5 |
| 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 | 0.83673447 |
| Pharmacokinetic Properties (SwissADME) | |
|---|---|
| Number of aromatic heavy atoms | 6 |
| Fraction csp3 | 0.39 |
| Ilogp | 3.32 |
| Xlogp3 | 3.2 |
| Wlogp | 1.82 |
| Mlogp | 1.85 |
| Silicos-it log p | 3.48 |
| Consensus log p | 2.73 |
| Esol log s | -3.87 |
| Esol solubility (mg/ml) | 0.0484 |
| Esol solubility (mol/l) | 0.000134 |
| Esol class | Soluble |
| Ali log s | -4.84 |
| Ali solubility (mg/ml) | 0.00527 |
| Ali solubility (mol/l) | 0.0000146 |
| Ali class | Moderately |
| Silicos-it logsw | -4.32 |
| Silicos-it solubility (mg/ml) | 0.0175 |
| Silicos-it solubility (mol/l) | 0.0000484 |
| Silicos-it class | Moderately soluble |
| Pgp substrate | |
| Log kp (cm/s) | -6.23 |
| 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 | 1 |
| Synthetic accessibility | 3.76 |
| Pharmacokinetic Properties (ADMETLab) | |
|---|---|
| Logs | -4.419 |
| Logd | 2.885 |
| Logp | 2.59 |
| F (20%) | 0.023 |
| F (30%) | 0.438 |
| Mdck | - |
| Ppb | 98.46% |
| Vdss | 0.601 |
| Fu | 2.01% |
| Cyp1a2-inh | 0.982 |
| Cyp1a2-sub | 0.196 |
| Cyp2c19-inh | 0.944 |
| Cyp2c19-sub | 0.128 |
| Cl | 7.458 |
| T12 | 0.361 |
| H-ht | 0.502 |
| Dili | 0.972 |
| Roa | 0.079 |
| Fdamdd | 0.415 |
| Skinsen | 0.348 |
| Ec | 0.003 |
| Ei | 0.018 |
| Respiratory | 0.111 |
| Bcf | 1.034 |
| Igc50 | 3.615 |
| Lc50 | 4.588 |
| Lc50dm | 5.268 |
| Nr-ar | 0.005 |
| Nr-ar-lbd | 0.044 |
| Nr-ahr | 0.913 |
| Nr-aromatase | 0.944 |
| Nr-er | 0.877 |
| Nr-er-lbd | 0.016 |
| Nr-ppar-gamma | 0.202 |
| Sr-are | 0.841 |
| Sr-atad5 | 0.23 |
| Sr-hse | 0.423 |
| Sr-mmp | 0.337 |
| Sr-p53 | 0.873 |
| Vol | 351.423 |
| Dense | 1.025 |
| Flex | 0.3 |
| 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 | 0.596 |
| Synth | 2.647 |
| Fsp3 | 0.389 |
| Mce-18 | 37.12 |
| Natural product-likeness | -1.253 |
| Alarm nmr | 4 |
| Bms | 0 |
| Chelating | 0 |
| Pfizer | - |
| Gsk | Accepted |
| Goldentriangle | Accepted |