| General Information | |
|---|---|
| ZINC ID | ZINC000013676058 |
| Molecular Weight (Da) | 470 |
| SMILES | CCCCCCc1ccc(O)cc1OCCCCCCCCCCC(=O)Nc1ccc(O)cc1 |
| Molecular Formula | C29N1O4 |
| Action | Agonist |
| Physicochemical Details | |
|---|---|
| Molar Refractivity | 138.198 |
| HBA | 4 |
| HBD | 3 |
| Rotatable Bonds | 18 |
| Heavy Atoms | 34 |
| LogP | 8.445 |
| Activity (Ki) in nM | 3311.31 |
| Polar Surface Area (PSA) | 78.79 |
| 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 | 0.965 |
| Pharmacokinetic Properties (SwissADME) | |
|---|---|
| Number of aromatic heavy atoms | 12 |
| Fraction csp3 | 0.55 |
| Ilogp | 4.97 |
| Xlogp3 | 8.73 |
| Wlogp | 7.56 |
| Mlogp | 4.57 |
| Silicos-it log p | 7.71 |
| Consensus log p | 6.71 |
| Esol log s | -7.26 |
| Esol solubility (mg/ml) | 0.0000259 |
| Esol solubility (mol/l) | 5.51E-08 |
| Esol class | Poorly sol |
| Ali log s | -10.26 |
| Ali solubility (mg/ml) | 2.55E-08 |
| Ali solubility (mol/l) | 5.43E-11 |
| Ali class | Insoluble |
| Silicos-it logsw | -9.82 |
| Silicos-it solubility (mg/ml) | 7.12E-08 |
| Silicos-it solubility (mol/l) | 1.52E-10 |
| Silicos-it class | Poorly soluble |
| Pgp substrate | |
| Log kp (cm/s) | -2.97 |
| Lipinski number of violations | 1 |
| Ghose number of violations | 3 |
| Veber number of violations | 1 |
| Egan number of violations | 1 |
| Muegge number of violations | 2 |
| Bioavailability score | 0.55 |
| Pains number of alerts | 0 |
| Brenk number of alerts | 1 |
| Leadlikeness number of violations | 3 |
| Synthetic accessibility | 3.66 |
| Pharmacokinetic Properties (ADMETLab) | |
|---|---|
| Logs | -3.874 |
| Logd | 4.88 |
| Logp | 7.94 |
| F (20%) | 1 |
| F (30%) | 1 |
| Mdck | - |
| Ppb | 99.69% |
| Vdss | 2.113 |
| Fu | 0.41% |
| Cyp1a2-inh | 0.176 |
| Cyp1a2-sub | 0.188 |
| Cyp2c19-inh | 0.708 |
| Cyp2c19-sub | 0.063 |
| Cl | 8.762 |
| T12 | 0.532 |
| H-ht | 0.03 |
| Dili | 0.35 |
| Roa | 0.154 |
| Fdamdd | 0.044 |
| Skinsen | 0.966 |
| Ec | 0.004 |
| Ei | 0.876 |
| Respiratory | 0.273 |
| Bcf | 1.194 |
| Igc50 | 5.825 |
| Lc50 | 4.453 |
| Lc50dm | 5.525 |
| Nr-ar | 0.243 |
| Nr-ar-lbd | 0.007 |
| Nr-ahr | 0.873 |
| Nr-aromatase | 0.802 |
| Nr-er | 0.951 |
| Nr-er-lbd | 0.95 |
| Nr-ppar-gamma | 0.965 |
| Sr-are | 0.906 |
| Sr-atad5 | 0.286 |
| Sr-hse | 0.83 |
| Sr-mmp | 0.988 |
| Sr-p53 | 0.849 |
| Vol | 520.73 |
| Dense | 0.901 |
| Flex | 1.462 |
| Nstereo | 0 |
| Nongenotoxic carcinogenicity | 0 |
| Ld50 oral | 0 |
| Genotoxic carcinogenicity mutagenicity | 1 |
| Surechembl | 0 |
| Nonbiodegradable | 0 |
| Skin sensitization | 6 |
| Acute aquatic toxicity | - |
| Toxicophores | 4 |
| Qed | 0.154 |
| Synth | 2.235 |
| Fsp3 | 0.552 |
| Mce-18 | 12 |
| Natural product-likeness | -0.137 |
| Alarm nmr | 2 |
| Bms | 1 |
| Chelating | 0 |
| Pfizer | - |
| Gsk | Rejected |
| Goldentriangle | Accepted |