| General Information | |
|---|---|
| ZINC ID | ZINC000045291468 |
| Molecular Weight (Da) | 330 |
| SMILES | Cc1ccc(NC(=O)[C@@H]2CCCC[C@H]2C)cc1CN1CCOCC1 |
| Molecular Formula | C20N2O2 |
| Action | Agonist |
| Physicochemical Details | |
|---|---|
| Molar Refractivity | 97.549 |
| HBA | 2 |
| HBD | 1 |
| Rotatable Bonds | 4 |
| Heavy Atoms | 24 |
| LogP | 3.576 |
| Activity (Ki) in nM | 70.795 |
| 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 | 0.83342379 |
| Pharmacokinetic Properties (SwissADME) | |
|---|---|
| Number of aromatic heavy atoms | 6 |
| Fraction csp3 | 0.65 |
| Ilogp | 3.66 |
| Xlogp3 | 3.44 |
| Wlogp | 2.87 |
| Mlogp | 2.58 |
| Silicos-it log p | 3.63 |
| Consensus log p | 3.24 |
| Esol log s | -3.91 |
| Esol solubility (mg/ml) | 0.0406 |
| Esol solubility (mol/l) | 0.000123 |
| Esol class | Soluble |
| Ali log s | -3.99 |
| Ali solubility (mg/ml) | 0.0335 |
| Ali solubility (mol/l) | 0.000101 |
| Ali class | Soluble |
| Silicos-it logsw | -4.94 |
| Silicos-it solubility (mg/ml) | 0.00378 |
| Silicos-it solubility (mol/l) | 0.0000114 |
| Silicos-it class | Moderately soluble |
| Pgp substrate | |
| Log kp (cm/s) | -5.87 |
| 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 | 0 |
| Synthetic accessibility | 3.26 |
| Pharmacokinetic Properties (ADMETLab) | |
|---|---|
| Logs | -4.106 |
| Logd | 3.887 |
| Logp | 4.102 |
| F (20%) | 0.079 |
| F (30%) | 0.011 |
| Mdck | 3.53E-05 |
| Ppb | 0.9369 |
| Vdss | 1.463 |
| Fu | 0.0677 |
| Cyp1a2-inh | 0.122 |
| Cyp1a2-sub | 0.725 |
| Cyp2c19-inh | 0.793 |
| Cyp2c19-sub | 0.882 |
| Cl | 11.748 |
| T12 | 0.181 |
| H-ht | 0.544 |
| Dili | 0.799 |
| Roa | 0.544 |
| Fdamdd | 0.104 |
| Skinsen | 0.933 |
| Ec | 0.004 |
| Ei | 0.022 |
| Respiratory | 0.921 |
| Bcf | 0.959 |
| Igc50 | 3.335 |
| Lc50 | 4.405 |
| Lc50dm | 4.412 |
| Nr-ar | 0.241 |
| Nr-ar-lbd | 0.003 |
| Nr-ahr | 0.791 |
| Nr-aromatase | 0.629 |
| Nr-er | 0.267 |
| Nr-er-lbd | 0.012 |
| Nr-ppar-gamma | 0.005 |
| Sr-are | 0.25 |
| Sr-atad5 | 0.008 |
| Sr-hse | 0.062 |
| Sr-mmp | 0.139 |
| Sr-p53 | 0.111 |
| Vol | 357.835 |
| Dense | 0.923 |
| 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 | 0.917 |
| Synth | 2.841 |
| Fsp3 | 0.65 |
| Mce-18 | 57.697 |
| Natural product-likeness | -1.416 |
| Alarm nmr | 0 |
| Bms | 0 |
| Chelating | 0 |
| Pfizer | 0 |
| Gsk | Rejected |
| Goldentriangle | Accepted |