| General Information | |
|---|---|
| ZINC ID | ZINC000045260521 |
| Molecular Weight (Da) | 387 |
| SMILES | CCCCC/C=CC/C=CCCCCCCCCNS(=O)(=O)NCCC |
| Molecular Formula | C21N2O2S1 |
| Action | Agonist |
| Physicochemical Details | |
|---|---|
| Molar Refractivity | 116.428 |
| HBA | 2 |
| HBD | 2 |
| Rotatable Bonds | 19 |
| Heavy Atoms | 26 |
| LogP | 6.248 |
| Activity (Ki) in nM | 7244.36 |
| Polar Surface Area (PSA) | 66.58 |
| 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 | 0.58985453 |
| Pharmacokinetic Properties (SwissADME) | |
|---|---|
| Number of aromatic heavy atoms | 0 |
| Fraction csp3 | 0.81 |
| Ilogp | 3.92 |
| Xlogp3 | 3.01 |
| Wlogp | 6.71 |
| Mlogp | 3.21 |
| Silicos-it log p | 2.38 |
| Consensus log p | 3.3 |
| Esol log s | -4.16 |
| Esol solubility (mg/ml) | 0.029 |
| Esol solubility (mol/l) | 0.0000694 |
| Esol class | Moderately |
| Ali log s | -4.17 |
| Ali solubility (mg/ml) | 0.0285 |
| Ali solubility (mol/l) | 0.0000683 |
| Ali class | Moderately |
| Silicos-it logsw | -4.62 |
| Silicos-it solubility (mg/ml) | 0.00997 |
| Silicos-it solubility (mol/l) | 0.0000239 |
| Silicos-it class | Moderately soluble |
| Pgp substrate | |
| Log kp (cm/s) | -6.71 |
| 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 | 1 |
| Synthetic accessibility | 3.99 |
| Pharmacokinetic Properties (ADMETLab) | |
|---|---|
| Logs | -3.114 |
| Logd | 4.491 |
| Logp | 5.449 |
| F (20%) | 1 |
| F (30%) | 1 |
| Mdck | - |
| Ppb | 97.32% |
| Vdss | 1.137 |
| Fu | 2.49% |
| Cyp1a2-inh | 0.27 |
| Cyp1a2-sub | 0.681 |
| Cyp2c19-inh | 0.623 |
| Cyp2c19-sub | 0.548 |
| Cl | 4.797 |
| T12 | 0.843 |
| H-ht | 0.952 |
| Dili | 0.96 |
| Roa | 0.011 |
| Fdamdd | 0.312 |
| Skinsen | 0.902 |
| Ec | 0.011 |
| Ei | 0.085 |
| Respiratory | 0.785 |
| Bcf | 1.434 |
| Igc50 | 5.413 |
| Lc50 | 3.844 |
| Lc50dm | 4.446 |
| Nr-ar | 0 |
| Nr-ar-lbd | 0.003 |
| Nr-ahr | 0.02 |
| Nr-aromatase | 0.932 |
| Nr-er | 0.186 |
| Nr-er-lbd | 0.003 |
| Nr-ppar-gamma | 0.759 |
| Sr-are | 0.424 |
| Sr-atad5 | 0.004 |
| Sr-hse | 0.876 |
| Sr-mmp | 0.848 |
| Sr-p53 | 0.129 |
| Vol | 424.582 |
| Dense | 0.91 |
| Flex | 4.75 |
| Nstereo | 0 |
| Nongenotoxic carcinogenicity | 0 |
| Ld50 oral | 0 |
| Genotoxic carcinogenicity mutagenicity | 0 |
| Surechembl | 0 |
| Nonbiodegradable | 0 |
| Skin sensitization | 0 |
| Acute aquatic toxicity | - |
| Toxicophores | 0 |
| Qed | 0.223 |
| Synth | 2.657 |
| Fsp3 | 0.81 |
| Mce-18 | 0 |
| Natural product-likeness | 0.209 |
| Alarm nmr | 1 |
| Bms | 0 |
| Chelating | 0 |
| Pfizer | - |
| Gsk | Rejected |
| Goldentriangle | Accepted |