| General Information | |
|---|---|
| ZINC ID | ZINC000013760076 |
| Molecular Weight (Da) | 396 |
| SMILES | CCCCC/C=CC/C=CC/C=CC/C=CCCCC(=O)Nc1ccccc1O |
| Molecular Formula | C26N1O2 |
| Action | Agonist |
| Physicochemical Details | |
|---|---|
| Molar Refractivity | 128.145 |
| HBA | 2 |
| HBD | 2 |
| Rotatable Bonds | 15 |
| Heavy Atoms | 29 |
| LogP | 7.327 |
| Activity (Ki) in nM | 2089.296 |
| Polar Surface Area (PSA) | 49.33 |
| 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 | 1.00898563 |
| Pharmacokinetic Properties (SwissADME) | |
|---|---|
| Number of aromatic heavy atoms | 6 |
| Fraction csp3 | 0.42 |
| Ilogp | 3.67 |
| Xlogp3 | 4.14 |
| Wlogp | 7.29 |
| Mlogp | 3.35 |
| Silicos-it log p | 2.83 |
| Consensus log p | 3.66 |
| Esol log s | -4.92 |
| Esol solubility (mg/ml) | 0.00483 |
| Esol solubility (mol/l) | 0.000012 |
| Esol class | Moderately |
| Ali log s | -5.12 |
| Ali solubility (mg/ml) | 0.00306 |
| Ali solubility (mol/l) | 0.00000762 |
| Ali class | Moderately |
| Silicos-it logsw | -7.59 |
| Silicos-it solubility (mg/ml) | 0.0000104 |
| Silicos-it solubility (mol/l) | 2.58E-08 |
| Silicos-it class | Poorly soluble |
| Pgp substrate | |
| Log kp (cm/s) | -5.81 |
| 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 | 0 |
| Leadlikeness number of violations | 2 |
| Synthetic accessibility | 3.19 |
| Pharmacokinetic Properties (ADMETLab) | |
|---|---|
| Logs | -2.677 |
| Logd | 3.585 |
| Logp | 3.323 |
| F (20%) | 1 |
| F (30%) | 1 |
| Mdck | 9.69E-05 |
| Ppb | 1.0068 |
| Vdss | 2.799 |
| Fu | 0.0086 |
| Cyp1a2-inh | 0.239 |
| Cyp1a2-sub | 0.932 |
| Cyp2c19-inh | 0.733 |
| Cyp2c19-sub | 0.14 |
| Cl | 3.618 |
| T12 | 0.945 |
| H-ht | 0.147 |
| Dili | 0.099 |
| Roa | 0.003 |
| Fdamdd | 0.357 |
| Skinsen | 0.97 |
| Ec | 0.004 |
| Ei | 0.584 |
| Respiratory | 0.891 |
| Bcf | 1.091 |
| Igc50 | 5.261 |
| Lc50 | 2.646 |
| Lc50dm | 4.8 |
| Nr-ar | 0.001 |
| Nr-ar-lbd | 0.012 |
| Nr-ahr | 0.836 |
| Nr-aromatase | 0.684 |
| Nr-er | 0.275 |
| Nr-er-lbd | 0.011 |
| Nr-ppar-gamma | 0.973 |
| Sr-are | 0.776 |
| Sr-atad5 | 0.099 |
| Sr-hse | 0.95 |
| Sr-mmp | 0.828 |
| Sr-p53 | 0.696 |
| Vol | 457.181 |
| Dense | 0.865 |
| Flex | 1.455 |
| Nstereo | 0 |
| Nongenotoxic carcinogenicity | 0 |
| Ld50 oral | 0 |
| Genotoxic carcinogenicity mutagenicity | 1 |
| Surechembl | 0 |
| Nonbiodegradable | 0 |
| Skin sensitization | 6 |
| Acute aquatic toxicity | 0 |
| Toxicophores | 4 |
| Qed | 0.184 |
| Synth | 2.706 |
| Fsp3 | 0.423 |
| Mce-18 | 6 |
| Natural product-likeness | 0.228 |
| Alarm nmr | 2 |
| Bms | 0 |
| Chelating | 0 |
| Pfizer | 0 |
| Gsk | Accepted |
| Goldentriangle | Accepted |