| General Information | |
|---|---|
| ZINC ID | ZINC000059051410 |
| Molecular Weight (Da) | 426 |
| SMILES | CNC(=O)CCCN(C)C(=O)c1ccc2c(c1)c1c(n2C)CC[C@H](C2CCOCC2)C1 |
| Molecular Formula | C25N3O3 |
| Action | Agonist |
| Physicochemical Details | |
|---|---|
| Molar Refractivity | 121.064 |
| HBA | 3 |
| HBD | 1 |
| Rotatable Bonds | 6 |
| Heavy Atoms | 31 |
| LogP | 2.853 |
| Activity (Ki) in nM | 53.7032 |
| Polar Surface Area (PSA) | 63.57 |
| 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 | 0.572 |
| Pharmacokinetic Properties (SwissADME) | |
|---|---|
| Number of aromatic heavy atoms | 9 |
| Fraction csp3 | 0.6 |
| Ilogp | 3.7 |
| Xlogp3 | 2.61 |
| Wlogp | 3.31 |
| Mlogp | 2.44 |
| Silicos-it log p | 3.84 |
| Consensus log p | 3.18 |
| Esol log s | -3.81 |
| Esol solubility (mg/ml) | 0.066 |
| Esol solubility (mol/l) | 0.000155 |
| Esol class | Soluble |
| Ali log s | -3.59 |
| Ali solubility (mg/ml) | 0.108 |
| Ali solubility (mol/l) | 0.000254 |
| Ali class | Soluble |
| Silicos-it logsw | -5.79 |
| Silicos-it solubility (mg/ml) | 0.000682 |
| Silicos-it solubility (mol/l) | 0.0000016 |
| Silicos-it class | Moderately soluble |
| Pgp substrate | |
| Log kp (cm/s) | -7.04 |
| 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 | 1 |
| Brenk number of alerts | 0 |
| Leadlikeness number of violations | 2 |
| Synthetic accessibility | 3.92 |
| Pharmacokinetic Properties (ADMETLab) | |
|---|---|
| Logs | -2.591 |
| Logd | 2.471 |
| Logp | 1.964 |
| F (20%) | 0.647 |
| F (30%) | 0.995 |
| Mdck | - |
| Ppb | 60.43% |
| Vdss | 1.998 |
| Fu | 24.72% |
| Cyp1a2-inh | 0.256 |
| Cyp1a2-sub | 0.862 |
| Cyp2c19-inh | 0.619 |
| Cyp2c19-sub | 0.633 |
| Cl | 6.327 |
| T12 | 0.426 |
| H-ht | 0.678 |
| Dili | 0.163 |
| Roa | 0.909 |
| Fdamdd | 0.883 |
| Skinsen | 0.239 |
| Ec | 0.003 |
| Ei | 0.011 |
| Respiratory | 0.023 |
| Bcf | 0.461 |
| Igc50 | 2.178 |
| Lc50 | 2.895 |
| Lc50dm | 5.225 |
| Nr-ar | 0.018 |
| Nr-ar-lbd | 0.003 |
| Nr-ahr | 0.382 |
| Nr-aromatase | 0.026 |
| Nr-er | 0.285 |
| Nr-er-lbd | 0.015 |
| Nr-ppar-gamma | 0.009 |
| Sr-are | 0.186 |
| Sr-atad5 | 0.005 |
| Sr-hse | 0.013 |
| Sr-mmp | 0.188 |
| Sr-p53 | 0.01 |
| Vol | 450.272 |
| Dense | 0.944 |
| Flex | 0.348 |
| Nstereo | 1 |
| Nongenotoxic carcinogenicity | 0 |
| Ld50 oral | 0 |
| Genotoxic carcinogenicity mutagenicity | 0 |
| Surechembl | 0 |
| Nonbiodegradable | 2 |
| Skin sensitization | 0 |
| Acute aquatic toxicity | - |
| Toxicophores | 2 |
| Qed | 0.772 |
| Synth | 3.227 |
| Fsp3 | 0.6 |
| Mce-18 | 79.35 |
| Natural product-likeness | -0.719 |
| Alarm nmr | 0 |
| Bms | 0 |
| Chelating | 0 |
| Pfizer | - |
| Gsk | Rejected |
| Goldentriangle | Accepted |