| General Information | |
|---|---|
| ZINC ID | ZINC000205020445 |
| Molecular Weight (Da) | 398 |
| SMILES | CCN1CCN(C(=O)c2cn(CC3CCCCC3)c3c(OC)cccc23)C[C@@H]1C |
| Molecular Formula | C24N3O2 |
| Action | Agonist |
| Physicochemical Details | |
|---|---|
| Molar Refractivity | 115.721 |
| HBA | 2 |
| HBD | 0 |
| Rotatable Bonds | 5 |
| Heavy Atoms | 29 |
| LogP | 4.372 |
| Activity (Ki) in nM | 39.8107 |
| 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 | 0.78 |
| Pharmacokinetic Properties (SwissADME) | |
|---|---|
| Number of aromatic heavy atoms | 9 |
| Fraction csp3 | 0.62 |
| Ilogp | 4.28 |
| Xlogp3 | 4.35 |
| Wlogp | 3.63 |
| Mlogp | 2.98 |
| Silicos-it log p | 3.47 |
| Consensus log p | 3.74 |
| Esol log s | -4.88 |
| Esol solubility (mg/ml) | 0.00525 |
| Esol solubility (mol/l) | 0.0000132 |
| Esol class | Moderately |
| Ali log s | -4.86 |
| Ali solubility (mg/ml) | 0.00552 |
| Ali solubility (mol/l) | 0.0000139 |
| Ali class | Moderately |
| Silicos-it logsw | -5.03 |
| Silicos-it solubility (mg/ml) | 0.00371 |
| Silicos-it solubility (mol/l) | 0.00000933 |
| Silicos-it class | Moderately soluble |
| Pgp substrate | |
| Log kp (cm/s) | -5.64 |
| 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 | 3.66 |
| Pharmacokinetic Properties (ADMETLab) | |
|---|---|
| Logs | -4.723 |
| Logd | 3.912 |
| Logp | 4.572 |
| F (20%) | 0.978 |
| F (30%) | 0.013 |
| Mdck | - |
| Ppb | 85.84% |
| Vdss | 1.137 |
| Fu | 5.90% |
| Cyp1a2-inh | 0.237 |
| Cyp1a2-sub | 0.935 |
| Cyp2c19-inh | 0.567 |
| Cyp2c19-sub | 0.921 |
| Cl | 4.871 |
| T12 | 0.041 |
| H-ht | 0.933 |
| Dili | 0.726 |
| Roa | 0.194 |
| Fdamdd | 0.258 |
| Skinsen | 0.085 |
| Ec | 0.003 |
| Ei | 0.014 |
| Respiratory | 0.922 |
| Bcf | 1.379 |
| Igc50 | 4.39 |
| Lc50 | 4.981 |
| Lc50dm | 4.954 |
| Nr-ar | 0.43 |
| Nr-ar-lbd | 0.003 |
| Nr-ahr | 0.023 |
| Nr-aromatase | 0.04 |
| Nr-er | 0.113 |
| Nr-er-lbd | 0.009 |
| Nr-ppar-gamma | 0.005 |
| Sr-are | 0.156 |
| Sr-atad5 | 0.007 |
| Sr-hse | 0.411 |
| Sr-mmp | 0.028 |
| Sr-p53 | 0.008 |
| Vol | 426.823 |
| Dense | 0.931 |
| Flex | 0.261 |
| Nstereo | 1 |
| Nongenotoxic carcinogenicity | 0 |
| Ld50 oral | 0 |
| Genotoxic carcinogenicity mutagenicity | 0 |
| Surechembl | 0 |
| Nonbiodegradable | 0 |
| Skin sensitization | 0 |
| Acute aquatic toxicity | - |
| Toxicophores | 2 |
| Qed | 0.751 |
| Synth | 2.929 |
| Fsp3 | 0.625 |
| Mce-18 | 77.282 |
| Natural product-likeness | -0.916 |
| Alarm nmr | 1 |
| Bms | 0 |
| Chelating | 0 |
| Pfizer | - |
| Gsk | Rejected |
| Goldentriangle | Accepted |