| General Information | |
|---|---|
| ZINC ID | ZINC000028649201 |
| Molecular Weight (Da) | 376 |
| SMILES | CCCCCCc1c(O)cccc1OCCCCCCCC(=O)NC1CC1 |
| Molecular Formula | C23N1O3 |
| Action | Agonist |
| Physicochemical Details | |
|---|---|
| Molar Refractivity | 110.133 |
| HBA | 3 |
| HBD | 2 |
| Rotatable Bonds | 15 |
| Heavy Atoms | 27 |
| LogP | 6.257 |
| Activity (Ki) in nM | 1819.701 |
| Polar Surface Area (PSA) | 58.56 |
| 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 | 1.07481467 |
| Pharmacokinetic Properties (SwissADME) | |
|---|---|
| Number of aromatic heavy atoms | 6 |
| Fraction csp3 | 0.7 |
| Ilogp | 4.54 |
| Xlogp3 | 6.46 |
| Wlogp | 5.45 |
| Mlogp | 3.5 |
| Silicos-it log p | 6.22 |
| Consensus log p | 5.24 |
| Esol log s | -5.35 |
| Esol solubility (mg/ml) | 0.00169 |
| Esol solubility (mol/l) | 0.0000045 |
| Esol class | Moderately |
| Ali log s | -7.48 |
| Ali solubility (mg/ml) | 0.0000123 |
| Ali solubility (mol/l) | 3.28E-08 |
| Ali class | Poorly sol |
| Silicos-it logsw | -7.35 |
| Silicos-it solubility (mg/ml) | 0.0000168 |
| Silicos-it solubility (mol/l) | 4.48E-08 |
| Silicos-it class | Poorly soluble |
| Pgp substrate | |
| Log kp (cm/s) | -4 |
| Lipinski number of violations | 0 |
| Ghose number of violations | 0 |
| Veber number of violations | 1 |
| Egan number of violations | 0 |
| Muegge number of violations | 2 |
| Bioavailability score | 0.55 |
| Pains number of alerts | 0 |
| Brenk number of alerts | 0 |
| Leadlikeness number of violations | 3 |
| Synthetic accessibility | 3.14 |
| Pharmacokinetic Properties (ADMETLab) | |
|---|---|
| Logs | -4.03 |
| Logd | 4.416 |
| Logp | 6.243 |
| F (20%) | 0.981 |
| F (30%) | 0.995 |
| Mdck | 1.98E-05 |
| Ppb | 0.9723 |
| Vdss | 1.075 |
| Fu | 0.0125 |
| Cyp1a2-inh | 0.424 |
| Cyp1a2-sub | 0.535 |
| Cyp2c19-inh | 0.783 |
| Cyp2c19-sub | 0.109 |
| Cl | 6.963 |
| T12 | 0.416 |
| H-ht | 0.147 |
| Dili | 0.046 |
| Roa | 0.255 |
| Fdamdd | 0.033 |
| Skinsen | 0.941 |
| Ec | 0.003 |
| Ei | 0.032 |
| Respiratory | 0.302 |
| Bcf | 1.027 |
| Igc50 | 5.1 |
| Lc50 | 5.077 |
| Lc50dm | 5.236 |
| Nr-ar | 0.547 |
| Nr-ar-lbd | 0.004 |
| Nr-ahr | 0.543 |
| Nr-aromatase | 0.719 |
| Nr-er | 0.423 |
| Nr-er-lbd | 0.021 |
| Nr-ppar-gamma | 0.975 |
| Sr-are | 0.649 |
| Sr-atad5 | 0.008 |
| Sr-hse | 0.412 |
| Sr-mmp | 0.895 |
| Sr-p53 | 0.33 |
| Vol | 416.073 |
| Dense | 0.902 |
| Flex | 1.6 |
| Nstereo | 0 |
| Nongenotoxic carcinogenicity | 0 |
| Ld50 oral | 0 |
| Genotoxic carcinogenicity mutagenicity | 0 |
| Surechembl | 0 |
| Nonbiodegradable | 0 |
| Skin sensitization | 1 |
| Acute aquatic toxicity | 0 |
| Toxicophores | 2 |
| Qed | 0.397 |
| Synth | 2.161 |
| Fsp3 | 0.696 |
| Mce-18 | 23.692 |
| Natural product-likeness | -0.163 |
| Alarm nmr | 1 |
| Bms | 0 |
| Chelating | 0 |
| Pfizer | 0 |
| Gsk | Rejected |
| Goldentriangle | Accepted |