| General Information | |
|---|---|
| ZINC ID | ZINC000045259915 |
| Molecular Weight (Da) | 345 |
| SMILES | Cc1cc(NC(=O)[C@H]2CCCC[C@@H]2C)cc(CN2CCOCC2)c1C |
| Molecular Formula | C21N2O2 |
| Action | Agonist |
| Physicochemical Details | |
|---|---|
| Molar Refractivity | 102.591 |
| HBA | 2 |
| HBD | 1 |
| Rotatable Bonds | 4 |
| Heavy Atoms | 25 |
| LogP | 4.062 |
| Activity (Ki) in nM | 537.032 |
| Polar Surface Area (PSA) | 41.57 |
| 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 | 0.803357 |
| Pharmacokinetic Properties (SwissADME) | |
|---|---|
| Number of aromatic heavy atoms | 6 |
| Fraction csp3 | 0.67 |
| Ilogp | 3.79 |
| Xlogp3 | 3.81 |
| Wlogp | 3.18 |
| Mlogp | 2.8 |
| Silicos-it log p | 4.15 |
| Consensus log p | 3.55 |
| Esol log s | -4.22 |
| Esol solubility (mg/ml) | 0.0206 |
| Esol solubility (mol/l) | 0.0000597 |
| Esol class | Moderately |
| Ali log s | -4.38 |
| Ali solubility (mg/ml) | 0.0144 |
| Ali solubility (mol/l) | 0.0000419 |
| Ali class | Moderately |
| Silicos-it logsw | -5.32 |
| Silicos-it solubility (mg/ml) | 0.00165 |
| Silicos-it solubility (mol/l) | 0.00000479 |
| Silicos-it class | Moderately soluble |
| Pgp substrate | |
| Log kp (cm/s) | -5.7 |
| 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 | 1 |
| Synthetic accessibility | 3.41 |
| Pharmacokinetic Properties (ADMETLab) | |
|---|---|
| Logs | -4.392 |
| Logd | 4.005 |
| Logp | 4.51 |
| F (20%) | 0.866 |
| F (30%) | 0.033 |
| Mdck | - |
| Ppb | 94.90% |
| Vdss | 1.177 |
| Fu | 5.81% |
| Cyp1a2-inh | 0.138 |
| Cyp1a2-sub | 0.837 |
| Cyp2c19-inh | 0.772 |
| Cyp2c19-sub | 0.873 |
| Cl | 12.532 |
| T12 | 0.136 |
| H-ht | 0.428 |
| Dili | 0.865 |
| Roa | 0.311 |
| Fdamdd | 0.09 |
| Skinsen | 0.934 |
| Ec | 0.008 |
| Ei | 0.025 |
| Respiratory | 0.938 |
| Bcf | 1.055 |
| Igc50 | 3.033 |
| Lc50 | 3.984 |
| Lc50dm | 4.523 |
| Nr-ar | 0.124 |
| Nr-ar-lbd | 0.004 |
| Nr-ahr | 0.835 |
| Nr-aromatase | 0.449 |
| Nr-er | 0.295 |
| Nr-er-lbd | 0.048 |
| Nr-ppar-gamma | 0.006 |
| Sr-are | 0.343 |
| Sr-atad5 | 0.006 |
| Sr-hse | 0.065 |
| Sr-mmp | 0.316 |
| Sr-p53 | 0.063 |
| Vol | 375.131 |
| Dense | 0.918 |
| Flex | 0.263 |
| Nstereo | 2 |
| Nongenotoxic carcinogenicity | 0 |
| Ld50 oral | 0 |
| Genotoxic carcinogenicity mutagenicity | 1 |
| Surechembl | 0 |
| Nonbiodegradable | 1 |
| Skin sensitization | 4 |
| Acute aquatic toxicity | - |
| Toxicophores | 1 |
| Qed | 0.901 |
| Synth | 3.02 |
| Fsp3 | 0.667 |
| Mce-18 | 60.714 |
| Natural product-likeness | -1.306 |
| Alarm nmr | 0 |
| Bms | 0 |
| Chelating | 0 |
| Pfizer | - |
| Gsk | Rejected |
| Goldentriangle | Accepted |