| General Information | |
|---|---|
| ZINC ID | ZINC000082154187 |
| Molecular Weight (Da) | 396 |
| SMILES | CC1CCN(C(=O)c2ccc3c(c2)c2c(n3C)CCN(C3CCOCC3)C2)CC1 |
| Molecular Formula | C24N3O2 |
| Action | Agonist |
| Physicochemical Details | |
|---|---|
| Molar Refractivity | 115.052 |
| HBA | 2 |
| HBD | 0 |
| Rotatable Bonds | 2 |
| Heavy Atoms | 29 |
| LogP | 2.817 |
| Activity (Ki) in nM | 75.8578 |
| Polar Surface Area (PSA) | 37.71 |
| 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 | 0.539 |
| Pharmacokinetic Properties (SwissADME) | |
|---|---|
| Number of aromatic heavy atoms | 9 |
| Fraction csp3 | 0.62 |
| Ilogp | 3.8 |
| Xlogp3 | 3.05 |
| Wlogp | 2.67 |
| Mlogp | 2.72 |
| Silicos-it log p | 3.36 |
| Consensus log p | 3.12 |
| Esol log s | -4.25 |
| Esol solubility (mg/ml) | 0.0225 |
| Esol solubility (mol/l) | 0.0000568 |
| Esol class | Moderately |
| Ali log s | -3.51 |
| Ali solubility (mg/ml) | 0.123 |
| Ali solubility (mol/l) | 0.00031 |
| Ali class | Soluble |
| Silicos-it logsw | -4.67 |
| Silicos-it solubility (mg/ml) | 0.00855 |
| Silicos-it solubility (mol/l) | 0.0000216 |
| Silicos-it class | Moderately soluble |
| Pgp substrate | |
| Log kp (cm/s) | -6.55 |
| 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 | 1 |
| Synthetic accessibility | 3.97 |
| Pharmacokinetic Properties (ADMETLab) | |
|---|---|
| Logs | -1.807 |
| Logd | 2.767 |
| Logp | 3.01 |
| F (20%) | 0.254 |
| F (30%) | 0.37 |
| Mdck | - |
| Ppb | 79.03% |
| Vdss | 2.244 |
| Fu | 22.29% |
| Cyp1a2-inh | 0.065 |
| Cyp1a2-sub | 0.65 |
| Cyp2c19-inh | 0.163 |
| Cyp2c19-sub | 0.887 |
| Cl | 5.179 |
| T12 | 0.157 |
| H-ht | 0.947 |
| Dili | 0.343 |
| Roa | 0.881 |
| Fdamdd | 0.826 |
| Skinsen | 0.239 |
| Ec | 0.003 |
| Ei | 0.01 |
| Respiratory | 0.672 |
| Bcf | 1.076 |
| Igc50 | 2.771 |
| Lc50 | 3.226 |
| Lc50dm | 4.98 |
| Nr-ar | 0.237 |
| Nr-ar-lbd | 0.003 |
| Nr-ahr | 0.417 |
| Nr-aromatase | 0.015 |
| Nr-er | 0.263 |
| Nr-er-lbd | 0.197 |
| Nr-ppar-gamma | 0.01 |
| Sr-are | 0.312 |
| Sr-atad5 | 0.006 |
| Sr-hse | 0.013 |
| Sr-mmp | 0.03 |
| Sr-p53 | 0.023 |
| Vol | 418.266 |
| Dense | 0.945 |
| Flex | 0.107 |
| Nstereo | 0 |
| Nongenotoxic carcinogenicity | 0 |
| Ld50 oral | 0 |
| Genotoxic carcinogenicity mutagenicity | 0 |
| Surechembl | 0 |
| Nonbiodegradable | 1 |
| Skin sensitization | 0 |
| Acute aquatic toxicity | - |
| Toxicophores | 2 |
| Qed | 0.78 |
| Synth | 2.609 |
| Fsp3 | 0.625 |
| Mce-18 | 69.333 |
| Natural product-likeness | -0.867 |
| Alarm nmr | 0 |
| Bms | 0 |
| Chelating | 0 |
| Pfizer | - |
| Gsk | Accepted |
| Goldentriangle | Accepted |