| General Information | |
|---|---|
| ZINC ID | ZINC000068121111 |
| Molecular Weight (Da) | 438 |
| SMILES | CCN(CC(=O)NC1CC1)C(=O)c1ccc2c(c1)c1c(n2C)CC[C@@H](C2CCOCC2)C1 |
| Molecular Formula | C26N3O3 |
| Action | Agonist |
| Physicochemical Details | |
|---|---|
| Molar Refractivity | 123.569 |
| HBA | 3 |
| HBD | 1 |
| Rotatable Bonds | 6 |
| Heavy Atoms | 32 |
| LogP | 3.122 |
| Activity (Ki) in nM | 1.9055 |
| 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 | 0.694 |
| Pharmacokinetic Properties (SwissADME) | |
|---|---|
| Number of aromatic heavy atoms | 9 |
| Fraction csp3 | 0.62 |
| Ilogp | 3.51 |
| Xlogp3 | 3.27 |
| Wlogp | 3.39 |
| Mlogp | 2.64 |
| Silicos-it log p | 3.89 |
| Consensus log p | 3.34 |
| Esol log s | -4.29 |
| Esol solubility (mg/ml) | 0.0223 |
| Esol solubility (mol/l) | 0.0000509 |
| Esol class | Moderately |
| Ali log s | -4.28 |
| Ali solubility (mg/ml) | 0.023 |
| Ali solubility (mol/l) | 0.0000525 |
| Ali class | Moderately |
| Silicos-it logsw | -5.59 |
| Silicos-it solubility (mg/ml) | 0.00112 |
| Silicos-it solubility (mol/l) | 0.00000256 |
| Silicos-it class | Moderately soluble |
| Pgp substrate | |
| Log kp (cm/s) | -6.65 |
| 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 | 3.98 |
| Pharmacokinetic Properties (ADMETLab) | |
|---|---|
| Logs | -4.63 |
| Logd | 2.844 |
| Logp | 3.455 |
| F (20%) | 0.196 |
| F (30%) | 0.961 |
| Mdck | - |
| Ppb | 60.46% |
| Vdss | 1.216 |
| Fu | 9.36% |
| Cyp1a2-inh | 0.118 |
| Cyp1a2-sub | 0.576 |
| Cyp2c19-inh | 0.824 |
| Cyp2c19-sub | 0.409 |
| Cl | 5.619 |
| T12 | 0.339 |
| H-ht | 0.92 |
| Dili | 0.179 |
| Roa | 0.968 |
| Fdamdd | 0.873 |
| Skinsen | 0.217 |
| Ec | 0.003 |
| Ei | 0.009 |
| Respiratory | 0.034 |
| Bcf | 0.305 |
| Igc50 | 2.336 |
| Lc50 | 3.084 |
| Lc50dm | 5.086 |
| Nr-ar | 0.317 |
| Nr-ar-lbd | 0.004 |
| Nr-ahr | 0.306 |
| Nr-aromatase | 0.144 |
| Nr-er | 0.556 |
| Nr-er-lbd | 0.06 |
| Nr-ppar-gamma | 0.176 |
| Sr-are | 0.297 |
| Sr-atad5 | 0.005 |
| Sr-hse | 0.027 |
| Sr-mmp | 0.125 |
| Sr-p53 | 0.034 |
| Vol | 459.012 |
| Dense | 0.953 |
| Flex | 0.308 |
| Nstereo | 1 |
| Nongenotoxic carcinogenicity | 0 |
| Ld50 oral | 0 |
| Genotoxic carcinogenicity mutagenicity | 0 |
| Surechembl | 0 |
| Nonbiodegradable | 2 |
| Skin sensitization | 1 |
| Acute aquatic toxicity | - |
| Toxicophores | 3 |
| Qed | 0.753 |
| Synth | 3.202 |
| Fsp3 | 0.615 |
| Mce-18 | 96.429 |
| Natural product-likeness | -1.035 |
| Alarm nmr | 0 |
| Bms | 0 |
| Chelating | 0 |
| Pfizer | - |
| Gsk | Rejected |
| Goldentriangle | Accepted |