| General Information | |
|---|---|
| ZINC ID | ZINC000028649209 |
| Molecular Weight (Da) | 514 |
| SMILES | CCCCCCc1c(O)cccc1OCCCCCCCCCCC(=O)NCCc1ccc(O)c(O)c1 |
| Molecular Formula | C31N1O5 |
| Action | Agonist |
| Physicochemical Details | |
|---|---|
| Molar Refractivity | 149.481 |
| HBA | 5 |
| HBD | 4 |
| Rotatable Bonds | 20 |
| Heavy Atoms | 37 |
| LogP | 8.506 |
| Activity (Ki) in nM | 7943.282 |
| Polar Surface Area (PSA) | 99.02 |
| 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 | 0.991 |
| Pharmacokinetic Properties (SwissADME) | |
|---|---|
| Number of aromatic heavy atoms | 12 |
| Fraction csp3 | 0.58 |
| Ilogp | 5.45 |
| Xlogp3 | 8.77 |
| Wlogp | 7.17 |
| Mlogp | 4.14 |
| Silicos-it log p | 8.1 |
| Consensus log p | 6.73 |
| Esol log s | -7.4 |
| Esol solubility (mg/ml) | 0.0000203 |
| Esol solubility (mol/l) | 3.94E-08 |
| Esol class | Poorly sol |
| Ali log s | -10.73 |
| Ali solubility (mg/ml) | 9.54E-09 |
| Ali solubility (mol/l) | 1.86E-11 |
| Ali class | Insoluble |
| Silicos-it logsw | -10.01 |
| Silicos-it solubility (mg/ml) | 5.08E-08 |
| Silicos-it solubility (mol/l) | 9.89E-11 |
| Silicos-it class | Insoluble |
| Pgp substrate | |
| Log kp (cm/s) | -3.21 |
| Lipinski number of violations | 1 |
| Ghose number of violations | 4 |
| Veber number of violations | 1 |
| Egan number of violations | 1 |
| Muegge number of violations | 2 |
| Bioavailability score | 0.55 |
| Pains number of alerts | 1 |
| Brenk number of alerts | 1 |
| Leadlikeness number of violations | 3 |
| Synthetic accessibility | 4.04 |
| Pharmacokinetic Properties (ADMETLab) | |
|---|---|
| Logs | -2.719 |
| Logd | 4.569 |
| Logp | 7.67 |
| F (20%) | 1 |
| F (30%) | 1 |
| Mdck | 1.37E-05 |
| Ppb | 0.993 |
| Vdss | 1.374 |
| Fu | 0.0035 |
| Cyp1a2-inh | 0.252 |
| Cyp1a2-sub | 0.225 |
| Cyp2c19-inh | 0.803 |
| Cyp2c19-sub | 0.062 |
| Cl | 8.807 |
| T12 | 0.734 |
| H-ht | 0.139 |
| Dili | 0.026 |
| Roa | 0.028 |
| Fdamdd | 0.058 |
| Skinsen | 0.971 |
| Ec | 0.003 |
| Ei | 0.167 |
| Respiratory | 0.081 |
| Bcf | 0.97 |
| Igc50 | 5.856 |
| Lc50 | 4.216 |
| Lc50dm | 5.645 |
| Nr-ar | 0.21 |
| Nr-ar-lbd | 0.005 |
| Nr-ahr | 0.717 |
| Nr-aromatase | 0.714 |
| Nr-er | 0.606 |
| Nr-er-lbd | 0.499 |
| Nr-ppar-gamma | 0.981 |
| Sr-are | 0.82 |
| Sr-atad5 | 0.082 |
| Sr-hse | 0.863 |
| Sr-mmp | 0.968 |
| Sr-p53 | 0.801 |
| Vol | 564.112 |
| Dense | 0.91 |
| Flex | 1.615 |
| Nstereo | 0 |
| Nongenotoxic carcinogenicity | 0 |
| Ld50 oral | 0 |
| Genotoxic carcinogenicity mutagenicity | 0 |
| Surechembl | 0 |
| Nonbiodegradable | 1 |
| Skin sensitization | 6 |
| Acute aquatic toxicity | 0 |
| Toxicophores | 2 |
| Qed | 0.111 |
| Synth | 2.461 |
| Fsp3 | 0.581 |
| Mce-18 | 13 |
| Natural product-likeness | 0.172 |
| Alarm nmr | 2 |
| Bms | 1 |
| Chelating | 1 |
| Pfizer | 0 |
| Gsk | Rejected |
| Goldentriangle | Rejected |