| General Information | |
|---|---|
| ZINC ID | ZINC000299835862 |
| Molecular Weight (Da) | 505 |
| SMILES | O=C(Cc1ccccc1)N/N=C1C(=O)N(CC2CCCCC2)c2cc(OCCN3CCOCC3)ccc21 |
| Molecular Formula | C29N4O4 |
| Action | Agonist |
| Physicochemical Details | |
|---|---|
| Molar Refractivity | 142.462 |
| HBA | 5 |
| HBD | 1 |
| Rotatable Bonds | 9 |
| Heavy Atoms | 37 |
| LogP | 4.131 |
| Activity (Ki) in nM | 63.0957 |
| Polar Surface Area (PSA) | 83.47 |
| 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 | 0.925 |
| Pharmacokinetic Properties (SwissADME) | |
|---|---|
| Number of aromatic heavy atoms | 12 |
| Fraction csp3 | 0.48 |
| Ilogp | 4.4 |
| Xlogp3 | 4.84 |
| Wlogp | 2.63 |
| Mlogp | 2.31 |
| Silicos-it log p | 4.46 |
| Consensus log p | 3.73 |
| Esol log s | -5.6 |
| Esol solubility (mg/ml) | 0.00127 |
| Esol solubility (mol/l) | 0.00000252 |
| Esol class | Moderately |
| Ali log s | -6.33 |
| Ali solubility (mg/ml) | 0.000238 |
| Ali solubility (mol/l) | 0.00000047 |
| Ali class | Poorly sol |
| Silicos-it logsw | -7.52 |
| Silicos-it solubility (mg/ml) | 0.0000152 |
| Silicos-it solubility (mol/l) | 3.01E-08 |
| Silicos-it class | Poorly soluble |
| Pgp substrate | |
| Log kp (cm/s) | -5.94 |
| Lipinski number of violations | 1 |
| Ghose number of violations | 3 |
| 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 | 1 |
| Leadlikeness number of violations | 3 |
| Synthetic accessibility | 4.29 |
| Pharmacokinetic Properties (ADMETLab) | |
|---|---|
| Logs | -5.816 |
| Logd | 4.261 |
| Logp | 5.243 |
| F (20%) | 0.678 |
| F (30%) | 0.07 |
| Mdck | - |
| Ppb | 99.27% |
| Vdss | 1.523 |
| Fu | 1.35% |
| Cyp1a2-inh | 0.168 |
| Cyp1a2-sub | 0.441 |
| Cyp2c19-inh | 0.883 |
| Cyp2c19-sub | 0.58 |
| Cl | 5.25 |
| T12 | 0.06 |
| H-ht | 0.628 |
| Dili | 0.234 |
| Roa | 0.647 |
| Fdamdd | 0.765 |
| Skinsen | 0.132 |
| Ec | 0.003 |
| Ei | 0.008 |
| Respiratory | 0.423 |
| Bcf | 1.157 |
| Igc50 | 4.345 |
| Lc50 | 5.309 |
| Lc50dm | 4.238 |
| Nr-ar | 0.012 |
| Nr-ar-lbd | 0.005 |
| Nr-ahr | 0.934 |
| Nr-aromatase | 0.019 |
| Nr-er | 0.652 |
| Nr-er-lbd | 0.016 |
| Nr-ppar-gamma | 0.653 |
| Sr-are | 0.73 |
| Sr-atad5 | 0.466 |
| Sr-hse | 0.26 |
| Sr-mmp | 0.479 |
| Sr-p53 | 0.101 |
| Vol | 522.778 |
| Dense | 0.965 |
| Flex | 0.333 |
| Nstereo | 0 |
| Nongenotoxic carcinogenicity | 0 |
| Ld50 oral | 0 |
| Genotoxic carcinogenicity mutagenicity | 1 |
| Surechembl | 0 |
| Nonbiodegradable | 2 |
| Skin sensitization | 0 |
| Acute aquatic toxicity | - |
| Toxicophores | 3 |
| Qed | 0.389 |
| Synth | 2.897 |
| Fsp3 | 0.483 |
| Mce-18 | 61.628 |
| Natural product-likeness | -1.064 |
| Alarm nmr | 2 |
| Bms | 0 |
| Chelating | 0 |
| Pfizer | - |
| Gsk | Rejected |
| Goldentriangle | Rejected |