| General Information | |
|---|---|
| ZINC ID | ZINC000028864421 |
| Molecular Weight (Da) | 436 |
| SMILES | O=C(NC12CC3CC(CC(C3)C1)C2)c1cn(CCN2CCOCC2)c2ccccc2c1=O |
| Molecular Formula | C26N3O3 |
| Action | Agonist |
| Physicochemical Details | |
|---|---|
| Molar Refractivity | 121.491 |
| HBA | 3 |
| HBD | 1 |
| Rotatable Bonds | 5 |
| Heavy Atoms | 32 |
| LogP | 3.294 |
| Activity (Ki) in nM | 151.356 |
| Polar Surface Area (PSA) | 63.57 |
| 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 | 0.85401129 |
| Pharmacokinetic Properties (SwissADME) | |
|---|---|
| Number of aromatic heavy atoms | 10 |
| Fraction csp3 | 0.62 |
| Ilogp | 3.74 |
| Xlogp3 | 3.52 |
| Wlogp | 2.65 |
| Mlogp | 2.2 |
| Silicos-it log p | 3.48 |
| Consensus log p | 3.12 |
| Esol log s | -4.59 |
| Esol solubility (mg/ml) | 1.11E-02 |
| Esol solubility (mol/l) | 2.55E-05 |
| Esol class | Moderately |
| Ali log s | -4.54 |
| Ali solubility (mg/ml) | 1.26E-02 |
| Ali solubility (mol/l) | 2.89E-05 |
| Ali class | Moderately |
| Silicos-it logsw | -5.73 |
| Silicos-it solubility (mg/ml) | 8.04E-04 |
| Silicos-it solubility (mol/l) | 1.85E-06 |
| Silicos-it class | Moderately soluble |
| Pgp substrate | |
| Log kp (cm/s) | -6.46 |
| 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 | 5.39 |
| Pharmacokinetic Properties (ADMETLab) | |
|---|---|
| Logs | -4.515 |
| Logd | 3.246 |
| Logp | 3.684 |
| F (20%) | 0.003 |
| F (30%) | 0.032 |
| Mdck | 3.32E-05 |
| Ppb | 0.4729 |
| Vdss | 1.637 |
| Fu | 0.4465 |
| Cyp1a2-inh | 0.096 |
| Cyp1a2-sub | 0.249 |
| Cyp2c19-inh | 0.727 |
| Cyp2c19-sub | 0.168 |
| Cl | 2.532 |
| T12 | 0.01 |
| H-ht | 0.481 |
| Dili | 0.084 |
| Roa | 0.902 |
| Fdamdd | 0.863 |
| Skinsen | 0.085 |
| Ec | 0.003 |
| Ei | 0.011 |
| Respiratory | 0.194 |
| Bcf | 0.919 |
| Igc50 | 3.073 |
| Lc50 | 4.351 |
| Lc50dm | 5.766 |
| Nr-ar | 0.001 |
| Nr-ar-lbd | 0.003 |
| Nr-ahr | 0.149 |
| Nr-aromatase | 0.006 |
| Nr-er | 0.371 |
| Nr-er-lbd | 0.004 |
| Nr-ppar-gamma | 0.009 |
| Sr-are | 0.498 |
| Sr-atad5 | 0.008 |
| Sr-hse | 0.589 |
| Sr-mmp | 0.133 |
| Sr-p53 | 0.053 |
| Vol | 450.456 |
| Dense | 0.966 |
| Flex | 31 |
| Nstereo | 0.194 |
| Nongenotoxic carcinogenicity | 0 |
| Ld50 oral | 0 |
| Genotoxic carcinogenicity mutagenicity | 0 |
| Surechembl | 0 |
| Nonbiodegradable | 0 |
| Skin sensitization | 2 |
| Acute aquatic toxicity | 0 |
| Toxicophores | 0 |
| Qed | 2 |
| Synth | 0.784 |
| Fsp3 | 3.67 |
| Mce-18 | 0.615 |
| Natural product-likeness | 82.667 |
| Alarm nmr | -1.281 |
| Bms | 0 |
| Chelating | 0 |
| Pfizer | 0 |
| Gsk | Rejected |
| Goldentriangle | Rejected |