| General Information | |
|---|---|
| ZINC ID | ZINC000013975394 |
| Molecular Weight (Da) | 412 |
| SMILES | CCN1[C@@H](C)CN(C(=O)c2cn(CC3CCCCC3)c3c(OC)cccc23)C[C@H]1C |
| Molecular Formula | C25N3O2 |
| Action | Agonist |
| Physicochemical Details | |
|---|---|
| Molar Refractivity | 120.139 |
| HBA | 2 |
| HBD | 0 |
| Rotatable Bonds | 5 |
| Heavy Atoms | 30 |
| LogP | 4.749 |
| Activity (Ki) in nM | 10 |
| 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 | 2.645 |
| Pharmacokinetic Properties (SwissADME) | |
|---|---|
| Number of aromatic heavy atoms | 9 |
| Fraction csp3 | 0.64 |
| Ilogp | 4.31 |
| Xlogp3 | 4.78 |
| Wlogp | 4.02 |
| Mlogp | 3.19 |
| Silicos-it log p | 3.58 |
| Consensus log p | 3.98 |
| Esol log s | -5.23 |
| Esol solubility (mg/ml) | 0.00243 |
| Esol solubility (mol/l) | 0.0000059 |
| Esol class | Moderately |
| Ali log s | -5.3 |
| Ali solubility (mg/ml) | 0.00205 |
| Ali solubility (mol/l) | 0.00000497 |
| Ali class | Moderately |
| Silicos-it logsw | -5.17 |
| Silicos-it solubility (mg/ml) | 0.00275 |
| Silicos-it solubility (mol/l) | 0.00000668 |
| Silicos-it class | Moderately soluble |
| Pgp substrate | |
| Log kp (cm/s) | -5.42 |
| Lipinski number of violations | 0 |
| Ghose number of violations | 1 |
| 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 | 4.05 |
| Pharmacokinetic Properties (ADMETLab) | |
|---|---|
| Logs | -5.431 |
| Logd | 4.033 |
| Logp | 4.887 |
| F (20%) | 0.795 |
| F (30%) | 0.012 |
| Mdck | - |
| Ppb | 88.33% |
| Vdss | 0.826 |
| Fu | 5.11% |
| Cyp1a2-inh | 0.255 |
| Cyp1a2-sub | 0.918 |
| Cyp2c19-inh | 0.633 |
| Cyp2c19-sub | 0.93 |
| Cl | 4.171 |
| T12 | 0.037 |
| H-ht | 0.978 |
| Dili | 0.896 |
| Roa | 0.027 |
| Fdamdd | 0.802 |
| Skinsen | 0.165 |
| Ec | 0.003 |
| Ei | 0.014 |
| Respiratory | 0.853 |
| Bcf | 1.453 |
| Igc50 | 4.718 |
| Lc50 | 5.311 |
| Lc50dm | 5.252 |
| Nr-ar | 0.005 |
| Nr-ar-lbd | 0.001 |
| Nr-ahr | 0.01 |
| Nr-aromatase | 0.004 |
| Nr-er | 0.367 |
| Nr-er-lbd | 0.023 |
| Nr-ppar-gamma | 0.007 |
| Sr-are | 0.283 |
| Sr-atad5 | 0.002 |
| Sr-hse | 0.019 |
| Sr-mmp | 0.033 |
| Sr-p53 | 0.006 |
| Vol | 444.119 |
| Dense | 0.926 |
| Flex | 0.261 |
| Nstereo | 2 |
| Nongenotoxic carcinogenicity | 0 |
| Ld50 oral | 0 |
| Genotoxic carcinogenicity mutagenicity | 0 |
| Surechembl | 0 |
| Nonbiodegradable | 0 |
| Skin sensitization | 0 |
| Acute aquatic toxicity | - |
| Toxicophores | 2 |
| Qed | 0.71 |
| Synth | 3.362 |
| Fsp3 | 0.64 |
| Mce-18 | 80.22 |
| Natural product-likeness | -0.73 |
| Alarm nmr | 1 |
| Bms | 0 |
| Chelating | 0 |
| Pfizer | - |
| Gsk | Rejected |
| Goldentriangle | Accepted |