| General Information | |
|---|---|
| ZINC ID | ZINC000045259917 |
| 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 | 8.511 |
| 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 | 0 |
| 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 | 3.84 |
| Xlogp3 | 3.81 |
| Wlogp | 3.18 |
| Mlogp | 2.8 |
| Silicos-it log p | 4.15 |
| Consensus log p | 3.56 |
| 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 | -4.539 |
| Logd | 4.147 |
| Logp | 4.578 |
| F (20%) | 0.613 |
| F (30%) | 0.017 |
| Mdck | 2.76E-05 |
| Ppb | 0.9524 |
| Vdss | 1.196 |
| Fu | 0.0534 |
| Cyp1a2-inh | 0.096 |
| Cyp1a2-sub | 0.742 |
| Cyp2c19-inh | 0.698 |
| Cyp2c19-sub | 0.894 |
| Cl | 11.911 |
| T12 | 0.169 |
| H-ht | 0.487 |
| Dili | 0.845 |
| Roa | 0.235 |
| Fdamdd | 0.107 |
| Skinsen | 0.929 |
| Ec | 0.005 |
| Ei | 0.02 |
| Respiratory | 0.924 |
| Bcf | 1.14 |
| Igc50 | 3.473 |
| Lc50 | 4.549 |
| Lc50dm | 4.687 |
| Nr-ar | 0.38 |
| Nr-ar-lbd | 0.003 |
| Nr-ahr | 0.853 |
| Nr-aromatase | 0.709 |
| Nr-er | 0.26 |
| Nr-er-lbd | 0.012 |
| Nr-ppar-gamma | 0.006 |
| Sr-are | 0.267 |
| Sr-atad5 | 0.008 |
| Sr-hse | 0.063 |
| Sr-mmp | 0.242 |
| Sr-p53 | 0.108 |
| 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 | 0 |
| 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 | 0 |
| Gsk | Rejected |
| Goldentriangle | Accepted |