| General Information | |
|---|---|
| ZINC ID | ZINC000064549450 |
| Molecular Weight (Da) | 424 |
| SMILES | COc1cccc2c(C(=O)N3C[C@H]4CCCN4CC3(C)C)cn(CC3CCCCC3)c12 |
| Molecular Formula | C26N3O2 |
| Action | Agonist |
| Physicochemical Details | |
|---|---|
| Molar Refractivity | 122.821 |
| HBA | 2 |
| HBD | 0 |
| Rotatable Bonds | 4 |
| Heavy Atoms | 31 |
| LogP | 4.718 |
| Activity (Ki) in nM | 630.957 |
| 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 | 0.81335097 |
| Pharmacokinetic Properties (SwissADME) | |
|---|---|
| Number of aromatic heavy atoms | 9 |
| Fraction csp3 | 0.65 |
| Ilogp | 4.2 |
| Xlogp3 | 4.72 |
| Wlogp | 4.17 |
| Mlogp | 3.4 |
| Silicos-it log p | 3.78 |
| Consensus log p | 4.05 |
| Esol log s | -5.32 |
| Esol solubility (mg/ml) | 0.00201 |
| Esol solubility (mol/l) | 0.00000473 |
| Esol class | Moderately |
| Ali log s | -5.24 |
| Ali solubility (mg/ml) | 0.00243 |
| Ali solubility (mol/l) | 0.00000574 |
| Ali class | Moderately |
| Silicos-it logsw | -5.42 |
| Silicos-it solubility (mg/ml) | 0.00161 |
| Silicos-it solubility (mol/l) | 0.00000379 |
| Silicos-it class | Moderately soluble |
| Pgp substrate | |
| Log kp (cm/s) | -5.53 |
| 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 | 4.09 |
| Pharmacokinetic Properties (ADMETLab) | |
|---|---|
| Logs | -5.931 |
| Logd | 4.146 |
| Logp | 5.145 |
| F (20%) | 0.929 |
| F (30%) | 0.08 |
| Mdck | - |
| Ppb | 87.26% |
| Vdss | 0.933 |
| Fu | 5.63% |
| Cyp1a2-inh | 0.087 |
| Cyp1a2-sub | 0.934 |
| Cyp2c19-inh | 0.438 |
| Cyp2c19-sub | 0.957 |
| Cl | 4.516 |
| T12 | 0.038 |
| H-ht | 0.936 |
| Dili | 0.732 |
| Roa | 0.065 |
| Fdamdd | 0.311 |
| Skinsen | 0.442 |
| Ec | 0.003 |
| Ei | 0.014 |
| Respiratory | 0.903 |
| Bcf | 1.221 |
| Igc50 | 4.616 |
| Lc50 | 5.061 |
| Lc50dm | 4.474 |
| Nr-ar | 0.114 |
| Nr-ar-lbd | 0.003 |
| Nr-ahr | 0.094 |
| Nr-aromatase | 0.109 |
| Nr-er | 0.36 |
| Nr-er-lbd | 0.012 |
| Nr-ppar-gamma | 0.008 |
| Sr-are | 0.646 |
| Sr-atad5 | 0.003 |
| Sr-hse | 0.356 |
| Sr-mmp | 0.508 |
| Sr-p53 | 0.05 |
| Vol | 452.858 |
| Dense | 0.935 |
| Flex | 0.185 |
| 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 | 0.7 |
| Synth | 3.274 |
| Fsp3 | 0.654 |
| Mce-18 | 100.93 |
| Natural product-likeness | -0.599 |
| Alarm nmr | 1 |
| Bms | 0 |
| Chelating | 0 |
| Pfizer | - |
| Gsk | Rejected |
| Goldentriangle | Accepted |