| General Information | |
|---|---|
| ZINC ID | ZINC000013517591 |
| Molecular Weight (Da) | 414 |
| SMILES | CCCCC/C=CC/C=CC/C=CC/C=CCCCC(=O)NCCc1cccs1 |
| Molecular Formula | C26N1O1S1 |
| Action | Antagonist |
| Physicochemical Details | |
|---|---|
| Molar Refractivity | 132.866 |
| HBA | 1 |
| HBD | 1 |
| Rotatable Bonds | 17 |
| Heavy Atoms | 29 |
| LogP | 7.362 |
| Activity (Ki) in nM | 3019.95 |
| Polar Surface Area (PSA) | 57.34 |
| 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 | 0.872 |
| Pharmacokinetic Properties (SwissADME) | |
|---|---|
| Number of aromatic heavy atoms | 5 |
| Fraction csp3 | 0.5 |
| Ilogp | 3.15 |
| Xlogp3 | 3.28 |
| Wlogp | 7.55 |
| Mlogp | 1.91 |
| Silicos-it log p | 2.66 |
| Consensus log p | 2.71 |
| Esol log s | -3.57 |
| Esol solubility (mg/ml) | 0.0818 |
| Esol solubility (mol/l) | 0.000268 |
| Esol class | Soluble |
| Ali log s | -4.18 |
| Ali solubility (mg/ml) | 0.0201 |
| Ali solubility (mol/l) | 0.000066 |
| Ali class | Moderately |
| Silicos-it logsw | -3.93 |
| Silicos-it solubility (mg/ml) | 0.0356 |
| Silicos-it solubility (mol/l) | 0.000116 |
| Silicos-it class | Soluble |
| Pgp substrate | |
| Log kp (cm/s) | -5.83 |
| 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 | 0 |
| Brenk number of alerts | 0 |
| Leadlikeness number of violations | 0 |
| Synthetic accessibility | 3.73 |
| Pharmacokinetic Properties (ADMETLab) | |
|---|---|
| Logs | -2.807 |
| Logd | 3.979 |
| Logp | 3.479 |
| F (20%) | 1 |
| F (30%) | 1 |
| Mdck | - |
| Ppb | 100.02% |
| Vdss | 2.909 |
| Fu | 1.48% |
| Cyp1a2-inh | 0.38 |
| Cyp1a2-sub | 0.907 |
| Cyp2c19-inh | 0.796 |
| Cyp2c19-sub | 0.091 |
| Cl | 3.891 |
| T12 | 0.923 |
| H-ht | 0.592 |
| Dili | 0.019 |
| Roa | 0.005 |
| Fdamdd | 0.34 |
| Skinsen | 0.964 |
| Ec | 0.003 |
| Ei | 0.023 |
| Respiratory | 0.929 |
| Bcf | 1.176 |
| Igc50 | 5.216 |
| Lc50 | 2.523 |
| Lc50dm | 4.265 |
| Nr-ar | 0 |
| Nr-ar-lbd | 0.005 |
| Nr-ahr | 0.003 |
| Nr-aromatase | 0.033 |
| Nr-er | 0.332 |
| Nr-er-lbd | 0.013 |
| Nr-ppar-gamma | 0.93 |
| Sr-are | 0.801 |
| Sr-atad5 | 0.016 |
| Sr-hse | 0.935 |
| Sr-mmp | 0.539 |
| Sr-p53 | 0.264 |
| Vol | 469.536 |
| Dense | 0.88 |
| Flex | 1.8 |
| Nstereo | 0 |
| Nongenotoxic carcinogenicity | 0 |
| Ld50 oral | 0 |
| Genotoxic carcinogenicity mutagenicity | 0 |
| Surechembl | 0 |
| Nonbiodegradable | 0 |
| Skin sensitization | 0 |
| Acute aquatic toxicity | - |
| Toxicophores | 1 |
| Qed | 0.207 |
| Synth | 2.823 |
| Fsp3 | 0.5 |
| Mce-18 | 5 |
| Natural product-likeness | -0.324 |
| Alarm nmr | 1 |
| Bms | 0 |
| Chelating | 0 |
| Pfizer | - |
| Gsk | Rejected |
| Goldentriangle | Accepted |