| General Information | |
|---|---|
| ZINC ID | ZINC000014975842 |
| Molecular Weight (Da) | 370 |
| SMILES | CC1(C)C(C(=O)c2cn(CCN3CCOCC3)c3cccc(N)c23)C1(C)C |
| Molecular Formula | C22N3O2 |
| Action | Agonist |
| Physicochemical Details | |
|---|---|
| Molar Refractivity | 107.566 |
| HBA | 2 |
| HBD | 1 |
| Rotatable Bonds | 5 |
| Heavy Atoms | 27 |
| LogP | 2.595 |
| Activity (Ki) in nM | 3467.37 |
| Polar Surface Area (PSA) | 60.49 |
| 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 | 0.901443 |
| Pharmacokinetic Properties (SwissADME) | |
|---|---|
| Number of aromatic heavy atoms | 9 |
| Fraction csp3 | 0.59 |
| Ilogp | 3.45 |
| Xlogp3 | 2.72 |
| Wlogp | 3.05 |
| Mlogp | 1.88 |
| Silicos-it log p | 3.45 |
| Consensus log p | 2.91 |
| Esol log s | -3.76 |
| Esol solubility (mg/ml) | 0.064 |
| Esol solubility (mol/l) | 0.000173 |
| Esol class | Soluble |
| Ali log s | -3.64 |
| Ali solubility (mg/ml) | 0.0839 |
| Ali solubility (mol/l) | 0.000227 |
| Ali class | Soluble |
| Silicos-it logsw | -5.12 |
| Silicos-it solubility (mg/ml) | 0.00284 |
| Silicos-it solubility (mol/l) | 0.00000767 |
| Silicos-it class | Moderately soluble |
| Pgp substrate | |
| Log kp (cm/s) | -6.62 |
| 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 | 1 |
| Leadlikeness number of violations | 1 |
| Synthetic accessibility | 3.09 |
| Pharmacokinetic Properties (ADMETLab) | |
|---|---|
| Logs | -4.135 |
| Logd | 3.229 |
| Logp | 3.599 |
| F (20%) | 0.039 |
| F (30%) | 0.004 |
| Mdck | - |
| Ppb | 68.10% |
| Vdss | 2.004 |
| Fu | 40.10% |
| Cyp1a2-inh | 0.11 |
| Cyp1a2-sub | 0.116 |
| Cyp2c19-inh | 0.613 |
| Cyp2c19-sub | 0.879 |
| Cl | 6.116 |
| T12 | 0.048 |
| H-ht | 0.248 |
| Dili | 0.531 |
| Roa | 0.666 |
| Fdamdd | 0.072 |
| Skinsen | 0.556 |
| Ec | 0.003 |
| Ei | 0.013 |
| Respiratory | 0.835 |
| Bcf | 0.977 |
| Igc50 | 3.373 |
| Lc50 | 4.267 |
| Lc50dm | 5.58 |
| Nr-ar | 0.01 |
| Nr-ar-lbd | 0.006 |
| Nr-ahr | 0.766 |
| Nr-aromatase | 0.037 |
| Nr-er | 0.197 |
| Nr-er-lbd | 0.092 |
| Nr-ppar-gamma | 0.038 |
| Sr-are | 0.483 |
| Sr-atad5 | 0.013 |
| Sr-hse | 0.337 |
| Sr-mmp | 0.337 |
| Sr-p53 | 0.032 |
| Vol | 392.231 |
| Dense | 0.941 |
| Flex | 0.25 |
| Nstereo | 0 |
| Nongenotoxic carcinogenicity | 0 |
| Ld50 oral | 0 |
| Genotoxic carcinogenicity mutagenicity | 5 |
| Surechembl | 0 |
| Nonbiodegradable | 1 |
| Skin sensitization | 3 |
| Acute aquatic toxicity | - |
| Toxicophores | 4 |
| Qed | 0.648 |
| Synth | 2.795 |
| Fsp3 | 0.591 |
| Mce-18 | 62.4 |
| Natural product-likeness | -0.732 |
| Alarm nmr | 0 |
| Bms | 0 |
| Chelating | 0 |
| Pfizer | - |
| Gsk | Accepted |
| Goldentriangle | Accepted |