| General Information | |
|---|---|
| ZINC ID | ZINC000013983276 |
| Molecular Weight (Da) | 380 |
| SMILES | CCN1CCN(C(=O)c2cn3c4c(cccc24)CC[C@H]3C2CCCCC2)CC1 |
| Molecular Formula | C24N3O1 |
| Action | Agonist |
| Physicochemical Details | |
|---|---|
| Molar Refractivity | 112.42 |
| HBA | 1 |
| HBD | 0 |
| Rotatable Bonds | 3 |
| Heavy Atoms | 28 |
| LogP | 4.57 |
| Activity (Ki) in nM | 25.1189 |
| Polar Surface Area (PSA) | 28.48 |
| 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 | 0.796 |
| Pharmacokinetic Properties (SwissADME) | |
|---|---|
| Number of aromatic heavy atoms | 9 |
| Fraction csp3 | 0.62 |
| Ilogp | 3.87 |
| Xlogp3 | 4.37 |
| Wlogp | 3.73 |
| Mlogp | 3.55 |
| Silicos-it log p | 3.64 |
| Consensus log p | 3.83 |
| Esol log s | -4.92 |
| Esol solubility (mg/ml) | 0.00456 |
| Esol solubility (mol/l) | 0.000012 |
| Esol class | Moderately |
| Ali log s | -4.68 |
| Ali solubility (mg/ml) | 0.00786 |
| Ali solubility (mol/l) | 0.0000207 |
| Ali class | Moderately |
| Silicos-it logsw | -4.96 |
| Silicos-it solubility (mg/ml) | 0.00421 |
| Silicos-it solubility (mol/l) | 0.0000111 |
| Silicos-it class | Moderately soluble |
| Pgp substrate | |
| Log kp (cm/s) | -5.51 |
| 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 | 2 |
| Synthetic accessibility | 3.76 |
| Pharmacokinetic Properties (ADMETLab) | |
|---|---|
| Logs | -5.155 |
| Logd | 4.115 |
| Logp | 5.187 |
| F (20%) | 0.833 |
| F (30%) | 0.003 |
| Mdck | - |
| Ppb | 90.27% |
| Vdss | 2.07 |
| Fu | 3.12% |
| Cyp1a2-inh | 0.225 |
| Cyp1a2-sub | 0.929 |
| Cyp2c19-inh | 0.477 |
| Cyp2c19-sub | 0.927 |
| Cl | 4.55 |
| T12 | 0.019 |
| H-ht | 0.973 |
| Dili | 0.867 |
| Roa | 0.723 |
| Fdamdd | 0.282 |
| Skinsen | 0.862 |
| Ec | 0.003 |
| Ei | 0.013 |
| Respiratory | 0.976 |
| Bcf | 1.198 |
| Igc50 | 4.26 |
| Lc50 | 4.619 |
| Lc50dm | 4.197 |
| Nr-ar | 0.607 |
| Nr-ar-lbd | 0.005 |
| Nr-ahr | 0.037 |
| Nr-aromatase | 0.018 |
| Nr-er | 0.177 |
| Nr-er-lbd | 0.025 |
| Nr-ppar-gamma | 0.005 |
| Sr-are | 0.413 |
| Sr-atad5 | 0.018 |
| Sr-hse | 0.065 |
| Sr-mmp | 0.023 |
| Sr-p53 | 0.014 |
| Vol | 409.476 |
| Dense | 0.926 |
| Flex | 0.148 |
| Nstereo | 1 |
| Nongenotoxic carcinogenicity | 2 |
| Ld50 oral | 0 |
| Genotoxic carcinogenicity mutagenicity | 4 |
| Surechembl | 0 |
| Nonbiodegradable | 0 |
| Skin sensitization | 0 |
| Acute aquatic toxicity | - |
| Toxicophores | 2 |
| Qed | 0.786 |
| Synth | 2.911 |
| Fsp3 | 0.625 |
| Mce-18 | 91.667 |
| Natural product-likeness | -0.807 |
| Alarm nmr | 0 |
| Bms | 0 |
| Chelating | 0 |
| Pfizer | - |
| Gsk | Rejected |
| Goldentriangle | Accepted |