| General Information | |
|---|---|
| ZINC ID | ZINC000013782511 |
| Molecular Weight (Da) | 306 |
| SMILES | CCCCC/C=CC/C=CCCCCCCCC1=NCCO1 |
| Molecular Formula | C20N1O1 |
| Action | Agonist |
| Physicochemical Details | |
|---|---|
| Molar Refractivity | 98.273 |
| HBA | 2 |
| HBD | 0 |
| Rotatable Bonds | 14 |
| Heavy Atoms | 22 |
| LogP | 6.721 |
| Activity (Ki) in nM | 8128.31 |
| Polar Surface Area (PSA) | 21.59 |
| 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 | 0.9017992 |
| Pharmacokinetic Properties (SwissADME) | |
|---|---|
| Number of aromatic heavy atoms | 0 |
| Fraction csp3 | 0.75 |
| Ilogp | 3.01 |
| Xlogp3 | 2.43 |
| Wlogp | 5.85 |
| Mlogp | 1.66 |
| Silicos-it log p | 1.76 |
| Consensus log p | 2.17 |
| Esol log s | -3.48 |
| Esol solubility (mg/ml) | 0.127 |
| Esol solubility (mol/l) | 0.000334 |
| Esol class | Soluble |
| Ali log s | -4.26 |
| Ali solubility (mg/ml) | 0.0211 |
| Ali solubility (mol/l) | 0.0000554 |
| Ali class | Moderately |
| Silicos-it logsw | -3.39 |
| Silicos-it solubility (mg/ml) | 0.156 |
| Silicos-it solubility (mol/l) | 0.000411 |
| Silicos-it class | Soluble |
| Pgp substrate | |
| Log kp (cm/s) | -6.9 |
| 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 | 4.01 |
| Pharmacokinetic Properties (ADMETLab) | |
|---|---|
| Logs | -3.611 |
| Logd | 4.45 |
| Logp | 5.284 |
| F (20%) | 0.999 |
| F (30%) | 1 |
| Mdck | - |
| Ppb | 90.90% |
| Vdss | 3.866 |
| Fu | 6.95% |
| Cyp1a2-inh | 0.274 |
| Cyp1a2-sub | 0.546 |
| Cyp2c19-inh | 0.421 |
| Cyp2c19-sub | 0.101 |
| Cl | 5.02 |
| T12 | 0.848 |
| H-ht | 0.914 |
| Dili | 0.023 |
| Roa | 0.038 |
| Fdamdd | 0.131 |
| Skinsen | 0.969 |
| Ec | 0.153 |
| Ei | 0.458 |
| Respiratory | 0.918 |
| Bcf | 2.387 |
| Igc50 | 5.257 |
| Lc50 | 3.516 |
| Lc50dm | 4.353 |
| Nr-ar | 0.006 |
| Nr-ar-lbd | 0.002 |
| Nr-ahr | 0.008 |
| Nr-aromatase | 0.018 |
| Nr-er | 0.242 |
| Nr-er-lbd | 0.004 |
| Nr-ppar-gamma | 0.018 |
| Sr-are | 0.437 |
| Sr-atad5 | 0.006 |
| Sr-hse | 0.835 |
| Sr-mmp | 0.16 |
| Sr-p53 | 0.01 |
| Vol | 357.797 |
| Dense | 0.853 |
| Flex | 2 |
| Nstereo | 0 |
| Nongenotoxic carcinogenicity | 0 |
| Ld50 oral | 0 |
| Genotoxic carcinogenicity mutagenicity | 0 |
| Surechembl | 0 |
| Nonbiodegradable | 1 |
| Skin sensitization | 0 |
| Acute aquatic toxicity | - |
| Toxicophores | 0 |
| Qed | 0.275 |
| Synth | 2.841 |
| Fsp3 | 0.75 |
| Mce-18 | 4.457 |
| Natural product-likeness | 1.022 |
| Alarm nmr | 0 |
| Bms | 0 |
| Chelating | 0 |
| Pfizer | - |
| Gsk | Rejected |
| Goldentriangle | Accepted |