| General Information | |
|---|---|
| ZINC ID | ZINC000218904975 |
| Molecular Weight (Da) | 395 |
| SMILES | CC(C)(NC(=O)c1nn(CCN2CCOCC2)c2c1C[C@H]1C[C@@H]21)c1ccccc1 |
| Molecular Formula | C23N4O2 |
| Action | Agonist |
| Physicochemical Details | |
|---|---|
| Molar Refractivity | 114.265 |
| HBA | 3 |
| HBD | 1 |
| Rotatable Bonds | 6 |
| Heavy Atoms | 29 |
| LogP | 2.589 |
| Activity (Ki) in nM | 2.089 |
| Polar Surface Area (PSA) | 59.39 |
| 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 | 0.871 |
| Pharmacokinetic Properties (SwissADME) | |
|---|---|
| Number of aromatic heavy atoms | 11 |
| Fraction csp3 | 0.57 |
| Ilogp | 3.24 |
| Xlogp3 | 2.04 |
| Wlogp | 2.05 |
| Mlogp | 2.2 |
| Silicos-it log p | 3.01 |
| Consensus log p | 2.51 |
| Esol log s | -3.39 |
| Esol solubility (mg/ml) | 0.161 |
| Esol solubility (mol/l) | 0.000408 |
| Esol class | Soluble |
| Ali log s | -2.92 |
| Ali solubility (mg/ml) | 0.479 |
| Ali solubility (mol/l) | 0.00122 |
| Ali class | Soluble |
| Silicos-it logsw | -5.31 |
| Silicos-it solubility (mg/ml) | 0.00192 |
| Silicos-it solubility (mol/l) | 0.00000486 |
| Silicos-it class | Moderately soluble |
| Pgp substrate | |
| Log kp (cm/s) | -7.26 |
| 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 | 4.37 |
| Pharmacokinetic Properties (ADMETLab) | |
|---|---|
| Logs | -3.428 |
| Logd | 3.164 |
| Logp | 3.176 |
| F (20%) | 0.016 |
| F (30%) | 0.205 |
| Mdck | 2.56E-05 |
| Ppb | 0.9096 |
| Vdss | 1.605 |
| Fu | 0.0661 |
| Cyp1a2-inh | 0.034 |
| Cyp1a2-sub | 0.104 |
| Cyp2c19-inh | 0.379 |
| Cyp2c19-sub | 0.888 |
| Cl | 8.656 |
| T12 | 0.069 |
| H-ht | 0.761 |
| Dili | 0.516 |
| Roa | 0.727 |
| Fdamdd | 0.581 |
| Skinsen | 0.148 |
| Ec | 0.003 |
| Ei | 0.01 |
| Respiratory | 0.582 |
| Bcf | 0.481 |
| Igc50 | 2.097 |
| Lc50 | 3.818 |
| Lc50dm | 3.442 |
| Nr-ar | 0.006 |
| Nr-ar-lbd | 0.003 |
| Nr-ahr | 0.038 |
| Nr-aromatase | 0.012 |
| Nr-er | 0.184 |
| Nr-er-lbd | 0.014 |
| Nr-ppar-gamma | 0.013 |
| Sr-are | 0.472 |
| Sr-atad5 | 0.01 |
| Sr-hse | 0.012 |
| Sr-mmp | 0.174 |
| Sr-p53 | 0.021 |
| Vol | 409.331 |
| Dense | 0.963 |
| Flex | 0.292 |
| Nstereo | 2 |
| Nongenotoxic carcinogenicity | 0 |
| Ld50 oral | 0 |
| Genotoxic carcinogenicity mutagenicity | 0 |
| Surechembl | 0 |
| Nonbiodegradable | 1 |
| Skin sensitization | 1 |
| Acute aquatic toxicity | 0 |
| Toxicophores | 0 |
| Qed | 0.818 |
| Synth | 3.472 |
| Fsp3 | 0.565 |
| Mce-18 | 93 |
| Natural product-likeness | -1.234 |
| Alarm nmr | 0 |
| Bms | 0 |
| Chelating | 0 |
| Pfizer | 0 |
| Gsk | Accepted |
| Goldentriangle | Accepted |