| General Information | |
|---|---|
| ZINC ID | ZINC000169324355 |
| Molecular Weight (Da) | 392 |
| SMILES | Cc1ccc(C(=O)Oc2cccc(/C=C3N=C4SCCCCN4C3=O)c2)cc1 |
| Molecular Formula | C22N2O3S1 |
| Action | Antagonist |
| Physicochemical Details | |
|---|---|
| Molar Refractivity | 111.958 |
| HBA | 5 |
| HBD | 0 |
| Rotatable Bonds | 4 |
| Heavy Atoms | 28 |
| LogP | 4.788 |
| Activity (Ki) in nM | 2570.396 |
| Polar Surface Area (PSA) | 84.27 |
| 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 | 1.05292022 |
| Pharmacokinetic Properties (SwissADME) | |
|---|---|
| Number of aromatic heavy atoms | 12 |
| Fraction csp3 | 0.23 |
| Ilogp | 3.44 |
| Xlogp3 | 4.72 |
| Wlogp | 3.41 |
| Mlogp | 3.61 |
| Silicos-it log p | 4.75 |
| Consensus log p | 3.98 |
| Esol log s | -5.3 |
| Esol solubility (mg/ml) | 1.97E-03 |
| Esol solubility (mol/l) | 5.01E-06 |
| Esol class | Moderately |
| Ali log s | -6.22 |
| Ali solubility (mg/ml) | 2.37E-04 |
| Ali solubility (mol/l) | 6.04E-07 |
| Ali class | Poorly sol |
| Silicos-it logsw | -6.26 |
| Silicos-it solubility (mg/ml) | 2.17E-04 |
| Silicos-it solubility (mol/l) | 5.53E-07 |
| Silicos-it class | Poorly soluble |
| Pgp substrate | |
| Log kp (cm/s) | -5.34 |
| 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 | 2 |
| Leadlikeness number of violations | 2 |
| Synthetic accessibility | 3.83 |
| Pharmacokinetic Properties (ADMETLab) | |
|---|---|
| Logs | -5.884 |
| Logd | 3.86 |
| Logp | 4.381 |
| F (20%) | 0.074 |
| F (30%) | 0.008 |
| Mdck | 2.27E-05 |
| Ppb | 1.0046 |
| Vdss | 0.409 |
| Fu | 0.0112 |
| Cyp1a2-inh | 0.743 |
| Cyp1a2-sub | 0.169 |
| Cyp2c19-inh | 0.826 |
| Cyp2c19-sub | 0.078 |
| Cl | 4.343 |
| T12 | 0.123 |
| H-ht | 0.438 |
| Dili | 0.946 |
| Roa | 0.083 |
| Fdamdd | 0.822 |
| Skinsen | 0.46 |
| Ec | 0.003 |
| Ei | 0.017 |
| Respiratory | 0.246 |
| Bcf | 1.046 |
| Igc50 | 4.505 |
| Lc50 | 5.408 |
| Lc50dm | 5.767 |
| Nr-ar | 0.012 |
| Nr-ar-lbd | 0.013 |
| Nr-ahr | 0.918 |
| Nr-aromatase | 0.957 |
| Nr-er | 0.96 |
| Nr-er-lbd | 0.177 |
| Nr-ppar-gamma | 0.243 |
| Sr-are | 0.89 |
| Sr-atad5 | 0.638 |
| Sr-hse | 0.077 |
| Sr-mmp | 0.886 |
| Sr-p53 | 0.691 |
| Vol | 395.351 |
| Dense | 0.992 |
| Flex | 26 |
| Nstereo | 0.154 |
| Nongenotoxic carcinogenicity | 0 |
| Ld50 oral | 0 |
| Genotoxic carcinogenicity mutagenicity | 0 |
| Surechembl | 1 |
| Nonbiodegradable | 0 |
| Skin sensitization | 0 |
| Acute aquatic toxicity | 5 |
| Toxicophores | 3 |
| Qed | 1 |
| Synth | 0.444 |
| Fsp3 | 2.548 |
| Mce-18 | 0.227 |
| Natural product-likeness | 48.222 |
| Alarm nmr | -1.039 |
| Bms | 4 |
| Chelating | 0 |
| Pfizer | 5 |
| Gsk | Rejected |
| Goldentriangle | Rejected |