| General Information | |
|---|---|
| ZINC ID | ZINC000146813149 |
| Molecular Weight (Da) | 383 |
| SMILES | CCCCCOc1c(OC)ccc2c1CCN(CCc1ccc(O)cc1)C2=O |
| Molecular Formula | C23N1O4 |
| Action | Agonist |
| Physicochemical Details | |
|---|---|
| Molar Refractivity | 110.203 |
| HBA | 4 |
| HBD | 1 |
| Rotatable Bonds | 9 |
| Heavy Atoms | 28 |
| LogP | 4.708 |
| Activity (Ki) in nM | 1.82 |
| Polar Surface Area (PSA) | 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 | 0.88247501 |
| Pharmacokinetic Properties (SwissADME) | |
|---|---|
| Number of aromatic heavy atoms | 12 |
| Fraction csp3 | 0.43 |
| Ilogp | 3.99 |
| Xlogp3 | 4.75 |
| Wlogp | 3.83 |
| Mlogp | 2.96 |
| Silicos-it log p | 4.96 |
| Consensus log p | 4.1 |
| Esol log s | -4.93 |
| Esol solubility (mg/ml) | 4.47E-03 |
| Esol solubility (mol/l) | 1.17E-05 |
| Esol class | Moderately |
| Ali log s | -5.72 |
| Ali solubility (mg/ml) | 7.32E-04 |
| Ali solubility (mol/l) | 1.91E-06 |
| Ali class | Moderately |
| Silicos-it logsw | -7.01 |
| Silicos-it solubility (mg/ml) | 3.71E-05 |
| Silicos-it solubility (mol/l) | 9.68E-08 |
| Silicos-it class | Poorly soluble |
| Pgp substrate | |
| Log kp (cm/s) | -5.27 |
| 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 | 3 |
| Synthetic accessibility | 3.13 |
| Pharmacokinetic Properties (ADMETLab) | |
|---|---|
| Logs | -4.235 |
| Logd | 3.767 |
| Logp | 4.417 |
| F (20%) | 0.918 |
| F (30%) | 0.023 |
| Mdck | 1.76E-05 |
| Ppb | 0.9662 |
| Vdss | 0.778 |
| Fu | 0.021 |
| Cyp1a2-inh | 0.754 |
| Cyp1a2-sub | 0.952 |
| Cyp2c19-inh | 0.901 |
| Cyp2c19-sub | 0.584 |
| Cl | 5.432 |
| T12 | 0.595 |
| H-ht | 0.116 |
| Dili | 0.106 |
| Roa | 0.281 |
| Fdamdd | 0.136 |
| Skinsen | 0.595 |
| Ec | 0.003 |
| Ei | 0.019 |
| Respiratory | 0.056 |
| Bcf | 1.039 |
| Igc50 | 4.412 |
| Lc50 | 4.964 |
| Lc50dm | 5.3 |
| Nr-ar | 0.54 |
| Nr-ar-lbd | 0.061 |
| Nr-ahr | 0.403 |
| Nr-aromatase | 0.689 |
| Nr-er | 0.611 |
| Nr-er-lbd | 0.498 |
| Nr-ppar-gamma | 0.071 |
| Sr-are | 0.547 |
| Sr-atad5 | 0.068 |
| Sr-hse | 0.049 |
| Sr-mmp | 0.467 |
| Sr-p53 | 0.553 |
| Vol | 408.397 |
| Dense | 0.938 |
| Flex | 18 |
| Nstereo | 0.5 |
| Nongenotoxic carcinogenicity | 0 |
| Ld50 oral | 0 |
| Genotoxic carcinogenicity mutagenicity | 0 |
| Surechembl | 0 |
| Nonbiodegradable | 0 |
| Skin sensitization | 0 |
| Acute aquatic toxicity | 1 |
| Toxicophores | 0 |
| Qed | 1 |
| Synth | 0.659 |
| Fsp3 | 2.275 |
| Mce-18 | 0.435 |
| Natural product-likeness | 36.061 |
| Alarm nmr | 0.176 |
| Bms | 1 |
| Chelating | 0 |
| Pfizer | 1 |
| Gsk | Rejected |
| Goldentriangle | Rejected |