| General Information | |
|---|---|
| ZINC ID | ZINC000138353515 |
| Molecular Weight (Da) | 334 |
| SMILES | O=C1/C(=C/c2ccc(-c3ccccc3)cc2)N=C2SCCCCN12 |
| Molecular Formula | C20N2O1S1 |
| Action | Antagonist |
| Physicochemical Details | |
|---|---|
| Molar Refractivity | 100.748 |
| HBA | 3 |
| HBD | 0 |
| Rotatable Bonds | 2 |
| Heavy Atoms | 24 |
| LogP | 4.388 |
| Activity (Ki) in nM | 5370.318 |
| Polar Surface Area (PSA) | 57.97 |
| 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 | 1.09076511 |
| Pharmacokinetic Properties (SwissADME) | |
|---|---|
| Number of aromatic heavy atoms | 12 |
| Fraction csp3 | 0.2 |
| Ilogp | 3.26 |
| Xlogp3 | 4.57 |
| Wlogp | 3.55 |
| Mlogp | 3.57 |
| Silicos-it log p | 4.8 |
| Consensus log p | 3.95 |
| Esol log s | -5.03 |
| Esol solubility (mg/ml) | 3.12E-03 |
| Esol solubility (mol/l) | 9.32E-06 |
| Esol class | Moderately |
| Ali log s | -5.51 |
| Ali solubility (mg/ml) | 1.03E-03 |
| Ali solubility (mol/l) | 3.08E-06 |
| Ali class | Moderately |
| Silicos-it logsw | -6.22 |
| Silicos-it solubility (mg/ml) | 2.00E-04 |
| Silicos-it solubility (mol/l) | 5.98E-07 |
| Silicos-it class | Poorly soluble |
| Pgp substrate | |
| Log kp (cm/s) | -5.1 |
| 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 | 3.69 |
| Pharmacokinetic Properties (ADMETLab) | |
|---|---|
| Logs | -6.275 |
| Logd | 4.024 |
| Logp | 4.418 |
| F (20%) | 0.005 |
| F (30%) | 0.005 |
| Mdck | 1.84E-05 |
| Ppb | 0.9925 |
| Vdss | 0.831 |
| Fu | 0.0114 |
| Cyp1a2-inh | 0.945 |
| Cyp1a2-sub | 0.162 |
| Cyp2c19-inh | 0.756 |
| Cyp2c19-sub | 0.068 |
| Cl | 3.228 |
| T12 | 0.06 |
| H-ht | 0.829 |
| Dili | 0.932 |
| Roa | 0.205 |
| Fdamdd | 0.666 |
| Skinsen | 0.337 |
| Ec | 0.003 |
| Ei | 0.019 |
| Respiratory | 0.262 |
| Bcf | 2.462 |
| Igc50 | 4.28 |
| Lc50 | 5.464 |
| Lc50dm | 5.796 |
| Nr-ar | 0.008 |
| Nr-ar-lbd | 0.045 |
| Nr-ahr | 0.923 |
| Nr-aromatase | 0.982 |
| Nr-er | 0.968 |
| Nr-er-lbd | 0.571 |
| Nr-ppar-gamma | 0.648 |
| Sr-are | 0.911 |
| Sr-atad5 | 0.746 |
| Sr-hse | 0.207 |
| Sr-mmp | 0.926 |
| Sr-p53 | 0.857 |
| Vol | 345.815 |
| Dense | 0.966 |
| Flex | 25 |
| Nstereo | 0.08 |
| Nongenotoxic carcinogenicity | 0 |
| Ld50 oral | 0 |
| Genotoxic carcinogenicity mutagenicity | 0 |
| Surechembl | 1 |
| Nonbiodegradable | 0 |
| Skin sensitization | 0 |
| Acute aquatic toxicity | 3 |
| Toxicophores | 3 |
| Qed | 1 |
| Synth | 0.762 |
| Fsp3 | 2.402 |
| Mce-18 | 0.2 |
| Natural product-likeness | 44.333 |
| Alarm nmr | -0.888 |
| Bms | 3 |
| Chelating | 0 |
| Pfizer | 3 |
| Gsk | Rejected |
| Goldentriangle | Rejected |