| General Information | |
|---|---|
| ZINC ID | ZINC000045260809 |
| Molecular Weight (Da) | 349 |
| SMILES | Cn1ccnc1CCn1cc(C(=O)C2C(C)(C)C2(C)C)c2ccccc21 |
| Molecular Formula | C22N3O1 |
| Action | Agonist |
| Physicochemical Details | |
|---|---|
| Molar Refractivity | 101.23 |
| HBA | 2 |
| HBD | 0 |
| Rotatable Bonds | 5 |
| Heavy Atoms | 26 |
| LogP | 3.451 |
| Activity (Ki) in nM | 154.882 |
| Polar Surface Area (PSA) | 39.82 |
| 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 | 1.0328989 |
| Pharmacokinetic Properties (SwissADME) | |
|---|---|
| Number of aromatic heavy atoms | 14 |
| Fraction csp3 | 0.45 |
| Ilogp | 3.31 |
| Xlogp3 | 3.82 |
| Wlogp | 4.48 |
| Mlogp | 2.66 |
| Silicos-it log p | 4.24 |
| Consensus log p | 3.7 |
| Esol log s | -4.48 |
| Esol solubility (mg/ml) | 1.15E-02 |
| Esol solubility (mol/l) | 3.30E-05 |
| Esol class | Moderately |
| Ali log s | -4.35 |
| Ali solubility (mg/ml) | 1.56E-02 |
| Ali solubility (mol/l) | 4.45E-05 |
| Ali class | Moderately |
| Silicos-it logsw | -6.22 |
| Silicos-it solubility (mg/ml) | 2.11E-04 |
| Silicos-it solubility (mol/l) | 6.03E-07 |
| Silicos-it class | Poorly soluble |
| Pgp substrate | |
| Log kp (cm/s) | -5.72 |
| 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 | 1 |
| Synthetic accessibility | 2.9 |
| Pharmacokinetic Properties (ADMETLab) | |
|---|---|
| Logs | -4.852 |
| Logd | 3.838 |
| Logp | 4.058 |
| F (20%) | 0.014 |
| F (30%) | 0.943 |
| Mdck | 2.49E-05 |
| Ppb | 0.8384 |
| Vdss | 2.385 |
| Fu | 0.1584 |
| Cyp1a2-inh | 0.15 |
| Cyp1a2-sub | 0.643 |
| Cyp2c19-inh | 0.857 |
| Cyp2c19-sub | 0.921 |
| Cl | 4.059 |
| T12 | 0.305 |
| H-ht | 0.322 |
| Dili | 0.87 |
| Roa | 0.651 |
| Fdamdd | 0.9 |
| Skinsen | 0.073 |
| Ec | 0.003 |
| Ei | 0.011 |
| Respiratory | 0.936 |
| Bcf | 1.316 |
| Igc50 | 4.171 |
| Lc50 | 4.583 |
| Lc50dm | 5.407 |
| Nr-ar | 0.016 |
| Nr-ar-lbd | 0.004 |
| Nr-ahr | 0.137 |
| Nr-aromatase | 0.845 |
| Nr-er | 0.185 |
| Nr-er-lbd | 0.427 |
| Nr-ppar-gamma | 0.005 |
| Sr-are | 0.55 |
| Sr-atad5 | 0.004 |
| Sr-hse | 0.132 |
| Sr-mmp | 0.259 |
| Sr-p53 | 0.013 |
| Vol | 378.168 |
| Dense | 0.923 |
| Flex | 19 |
| Nstereo | 0.263 |
| Nongenotoxic carcinogenicity | 0 |
| Ld50 oral | 0 |
| Genotoxic carcinogenicity mutagenicity | 0 |
| Surechembl | 0 |
| Nonbiodegradable | 0 |
| Skin sensitization | 0 |
| Acute aquatic toxicity | 1 |
| Toxicophores | 0 |
| Qed | 4 |
| Synth | 0.637 |
| Fsp3 | 2.67 |
| Mce-18 | 0.455 |
| Natural product-likeness | 56.875 |
| Alarm nmr | -1.105 |
| Bms | 0 |
| Chelating | 0 |
| Pfizer | 1 |
| Gsk | Rejected |
| Goldentriangle | Rejected |