| General Information | |
|---|---|
| ZINC ID | ZINC000064573080 |
| Molecular Weight (Da) | 410 |
| SMILES | COc1cccc2c(C(=O)N3C[C@H]4CCCN4C[C@@H]3C)cn(CC3CCCCC3)c12 |
| Molecular Formula | C25N3O2 |
| Action | Agonist |
| Physicochemical Details | |
|---|---|
| Molar Refractivity | 118.183 |
| HBA | 2 |
| HBD | 0 |
| Rotatable Bonds | 4 |
| Heavy Atoms | 30 |
| LogP | 4.513 |
| Activity (Ki) in nM | 501.187 |
| 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 | 0.99165111 |
| Pharmacokinetic Properties (SwissADME) | |
|---|---|
| Number of aromatic heavy atoms | 9 |
| Fraction csp3 | 0.64 |
| Ilogp | 4.2 |
| Xlogp3 | 4.53 |
| Wlogp | 3.78 |
| Mlogp | 3.19 |
| Silicos-it log p | 3.27 |
| Consensus log p | 3.8 |
| Esol log s | -5.13 |
| Esol solubility (mg/ml) | 0.00307 |
| Esol solubility (mol/l) | 0.0000075 |
| Esol class | Moderately |
| Ali log s | -5.04 |
| Ali solubility (mg/ml) | 0.0037 |
| Ali solubility (mol/l) | 0.00000904 |
| Ali class | Moderately |
| Silicos-it logsw | -4.83 |
| Silicos-it solubility (mg/ml) | 0.0061 |
| Silicos-it solubility (mol/l) | 0.0000149 |
| Silicos-it class | Moderately soluble |
| Pgp substrate | |
| Log kp (cm/s) | -5.58 |
| 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 | 4.16 |
| Pharmacokinetic Properties (ADMETLab) | |
|---|---|
| Logs | -5.329 |
| Logd | 4.056 |
| Logp | 4.858 |
| F (20%) | 0.835 |
| F (30%) | 0.003 |
| Mdck | - |
| Ppb | 85.27% |
| Vdss | 1.251 |
| Fu | 7.00% |
| Cyp1a2-inh | 0.133 |
| Cyp1a2-sub | 0.937 |
| Cyp2c19-inh | 0.733 |
| Cyp2c19-sub | 0.935 |
| Cl | 4.169 |
| T12 | 0.046 |
| H-ht | 0.994 |
| Dili | 0.899 |
| Roa | 0.081 |
| Fdamdd | 0.695 |
| Skinsen | 0.676 |
| Ec | 0.003 |
| Ei | 0.014 |
| Respiratory | 0.89 |
| Bcf | 1.484 |
| Igc50 | 4.688 |
| Lc50 | 4.167 |
| Lc50dm | 4.888 |
| Nr-ar | 0.275 |
| Nr-ar-lbd | 0.002 |
| Nr-ahr | 0.118 |
| Nr-aromatase | 0.037 |
| Nr-er | 0.297 |
| Nr-er-lbd | 0.004 |
| Nr-ppar-gamma | 0.007 |
| Sr-are | 0.429 |
| Sr-atad5 | 0.004 |
| Sr-hse | 0.061 |
| Sr-mmp | 0.308 |
| Sr-p53 | 0.026 |
| Vol | 435.562 |
| Dense | 0.94 |
| Flex | 0.185 |
| Nstereo | 2 |
| Nongenotoxic carcinogenicity | 0 |
| Ld50 oral | 0 |
| Genotoxic carcinogenicity mutagenicity | 0 |
| Surechembl | 0 |
| Nonbiodegradable | 0 |
| Skin sensitization | 0 |
| Acute aquatic toxicity | - |
| Toxicophores | 2 |
| Qed | 0.744 |
| Synth | 3.29 |
| Fsp3 | 0.64 |
| Mce-18 | 94.488 |
| Natural product-likeness | -0.866 |
| Alarm nmr | 1 |
| Bms | 0 |
| Chelating | 0 |
| Pfizer | - |
| Gsk | Rejected |
| Goldentriangle | Accepted |