| General Information | |
|---|---|
| ZINC ID | ZINC000138990493 |
| Molecular Weight (Da) | 399 |
| SMILES | O=C1/C(=C/c2cccc(OCc3ccc(Cl)cc3)c2)N=C2SCCCCN12 |
| Molecular Formula | C21Cl1N2O2S1 |
| Action | Antagonist |
| Physicochemical Details | |
|---|---|
| Molar Refractivity | 111.492 |
| HBA | 4 |
| HBD | 0 |
| Rotatable Bonds | 4 |
| Heavy Atoms | 27 |
| LogP | 5.101 |
| Activity (Ki) in nM | 251.189 |
| 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 | 1.10049235 |
| Pharmacokinetic Properties (SwissADME) | |
|---|---|
| Number of aromatic heavy atoms | 12 |
| Fraction csp3 | 0.24 |
| Ilogp | 3.92 |
| Xlogp3 | 5.04 |
| Wlogp | 3.96 |
| Mlogp | 3.7 |
| Silicos-it log p | 5.33 |
| Consensus log p | 4.39 |
| Esol log s | -5.55 |
| Esol solubility (mg/ml) | 0.00112 |
| Esol solubility (mol/l) | 0.0000028 |
| Esol class | Moderately |
| Ali log s | -6.19 |
| Ali solubility (mg/ml) | 0.000256 |
| Ali solubility (mol/l) | 0.00000064 |
| Ali class | Poorly sol |
| Silicos-it logsw | -6.94 |
| Silicos-it solubility (mg/ml) | 0.0000462 |
| Silicos-it solubility (mol/l) | 0.00000011 |
| Silicos-it class | Poorly soluble |
| Pgp substrate | |
| Log kp (cm/s) | -5.15 |
| Lipinski number of violations | 0 |
| Ghose number of violations | 0 |
| Veber number of violations | 0 |
| Egan number of violations | 0 |
| Muegge number of violations | 1 |
| Bioavailability score | 0.55 |
| Pains number of alerts | 1 |
| Brenk number of alerts | 1 |
| Leadlikeness number of violations | 2 |
| Synthetic accessibility | 3.72 |
| Pharmacokinetic Properties (ADMETLab) | |
|---|---|
| Logs | -6.388 |
| Logd | 4.201 |
| Logp | 4.642 |
| F (20%) | 0.001 |
| F (30%) | 0.003 |
| Mdck | - |
| Ppb | 100.30% |
| Vdss | 0.833 |
| Fu | 1.03% |
| Cyp1a2-inh | 0.926 |
| Cyp1a2-sub | 0.31 |
| Cyp2c19-inh | 0.882 |
| Cyp2c19-sub | 0.069 |
| Cl | 4.628 |
| T12 | 0.058 |
| H-ht | 0.776 |
| Dili | 0.954 |
| Roa | 0.112 |
| Fdamdd | 0.863 |
| Skinsen | 0.226 |
| Ec | 0.003 |
| Ei | 0.012 |
| Respiratory | 0.051 |
| Bcf | 2.924 |
| Igc50 | 4.611 |
| Lc50 | 6.016 |
| Lc50dm | 6.138 |
| Nr-ar | 0.009 |
| Nr-ar-lbd | 0.012 |
| Nr-ahr | 0.934 |
| Nr-aromatase | 0.978 |
| Nr-er | 0.97 |
| Nr-er-lbd | 0.073 |
| Nr-ppar-gamma | 0.121 |
| Sr-are | 0.919 |
| Sr-atad5 | 0.562 |
| Sr-hse | 0.431 |
| Sr-mmp | 0.949 |
| Sr-p53 | 0.922 |
| Vol | 387.112 |
| Dense | 1.028 |
| Flex | 0.16 |
| Nstereo | 0 |
| Nongenotoxic carcinogenicity | 1 |
| Ld50 oral | 0 |
| Genotoxic carcinogenicity mutagenicity | 1 |
| Surechembl | 0 |
| Nonbiodegradable | 1 |
| Skin sensitization | 4 |
| Acute aquatic toxicity | - |
| Toxicophores | 1 |
| Qed | 0.681 |
| Synth | 2.509 |
| Fsp3 | 0.238 |
| Mce-18 | 46.154 |
| Natural product-likeness | -1.241 |
| Alarm nmr | 4 |
| Bms | 0 |
| Chelating | 0 |
| Pfizer | - |
| Gsk | Rejected |
| Goldentriangle | Accepted |