| General Information | |
|---|---|
| ZINC ID | ZINC000169322719 |
| Molecular Weight (Da) | 382 |
| SMILES | O=C1/C(=C/c2cccc(OCc3ccc(F)cc3)c2)N=C2SCCCCN12 |
| Molecular Formula | C21F1N2O2S1 |
| Action | Antagonist |
| Physicochemical Details | |
|---|---|
| Molar Refractivity | 106.904 |
| HBA | 4 |
| HBD | 0 |
| Rotatable Bonds | 4 |
| Heavy Atoms | 27 |
| LogP | 4.642 |
| Activity (Ki) in nM | 1548.817 |
| 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 | 0 |
| Glucocorticoid receptor binding | + |
| Thyroid receptor binding | + |
| Androgen receptor binding | + |
| Plasma protein binding | 1.09777951 |
| Pharmacokinetic Properties (SwissADME) | |
|---|---|
| Number of aromatic heavy atoms | 12 |
| Fraction csp3 | 0.24 |
| Ilogp | 3.71 |
| Xlogp3 | 4.51 |
| Wlogp | 3.87 |
| Mlogp | 3.59 |
| Silicos-it log p | 5.11 |
| Consensus log p | 4.16 |
| Esol log s | -5.12 |
| Esol solubility (mg/ml) | 0.00292 |
| Esol solubility (mol/l) | 0.00000763 |
| Esol class | Moderately |
| Ali log s | -5.64 |
| Ali solubility (mg/ml) | 0.000871 |
| Ali solubility (mol/l) | 0.00000228 |
| Ali class | Moderately |
| Silicos-it logsw | -6.61 |
| Silicos-it solubility (mg/ml) | 0.0000932 |
| Silicos-it solubility (mol/l) | 0.00000024 |
| Silicos-it class | Poorly soluble |
| Pgp substrate | |
| Log kp (cm/s) | -5.43 |
| 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 | 2 |
| Synthetic accessibility | 3.75 |
| Pharmacokinetic Properties (ADMETLab) | |
|---|---|
| Logs | -5.935 |
| Logd | 3.892 |
| Logp | 3.989 |
| F (20%) | 0.002 |
| F (30%) | 0.002 |
| Mdck | 1.91E-05 |
| Ppb | 0.9992 |
| Vdss | 0.734 |
| Fu | 0.0108 |
| Cyp1a2-inh | 0.902 |
| Cyp1a2-sub | 0.281 |
| Cyp2c19-inh | 0.866 |
| Cyp2c19-sub | 0.072 |
| Cl | 6.167 |
| T12 | 0.047 |
| H-ht | 0.911 |
| Dili | 0.945 |
| Roa | 0.106 |
| Fdamdd | 0.899 |
| Skinsen | 0.201 |
| Ec | 0.003 |
| Ei | 0.012 |
| Respiratory | 0.194 |
| Bcf | 2.653 |
| Igc50 | 4.41 |
| Lc50 | 5.756 |
| Lc50dm | 6.346 |
| Nr-ar | 0.003 |
| Nr-ar-lbd | 0.019 |
| Nr-ahr | 0.912 |
| Nr-aromatase | 0.971 |
| Nr-er | 0.917 |
| Nr-er-lbd | 0.022 |
| Nr-ppar-gamma | 0.321 |
| Sr-are | 0.881 |
| Sr-atad5 | 0.094 |
| Sr-hse | 0.301 |
| Sr-mmp | 0.898 |
| Sr-p53 | 0.892 |
| Vol | 377.969 |
| Dense | 1.011 |
| 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 | 4 |
| Toxicophores | 1 |
| Qed | 0.733 |
| Synth | 2.514 |
| Fsp3 | 0.238 |
| Mce-18 | 46.154 |
| Natural product-likeness | -1.324 |
| Alarm nmr | 4 |
| Bms | 0 |
| Chelating | 0 |
| Pfizer | 4 |
| Gsk | Accepted |
| Goldentriangle | Accepted |