| General Information | |
|---|---|
| ZINC ID | ZINC000058582285 |
| Molecular Weight (Da) | 370 |
| SMILES | CCCCCC1=NN(C(=O)c2cccc3ccccc23)C[C@H]1c1ccccc1 |
| Molecular Formula | C25N2O1 |
| Action | Agonist |
| Physicochemical Details | |
|---|---|
| Molar Refractivity | 113.877 |
| HBA | 2 |
| HBD | 0 |
| Rotatable Bonds | 6 |
| Heavy Atoms | 28 |
| LogP | 5.429 |
| Activity (Ki) in nM | 31.6228 |
| Polar Surface Area (PSA) | 32.67 |
| 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 | 1.234 |
| Pharmacokinetic Properties (SwissADME) | |
|---|---|
| Number of aromatic heavy atoms | 16 |
| Fraction csp3 | 0.28 |
| Ilogp | 3.87 |
| Xlogp3 | 6.03 |
| Wlogp | 5.25 |
| Mlogp | 4.8 |
| Silicos-it log p | 6.1 |
| Consensus log p | 5.21 |
| Esol log s | -5.9 |
| Esol solubility (mg/ml) | 0.00047 |
| Esol solubility (mol/l) | 0.00000127 |
| Esol class | Moderately |
| Ali log s | -6.49 |
| Ali solubility (mg/ml) | 0.000119 |
| Ali solubility (mol/l) | 0.00000032 |
| Ali class | Poorly sol |
| Silicos-it logsw | -8.46 |
| Silicos-it solubility (mg/ml) | 0.00000128 |
| Silicos-it solubility (mol/l) | 3.47E-09 |
| Silicos-it class | Poorly soluble |
| Pgp substrate | |
| Log kp (cm/s) | -4.28 |
| Lipinski number of violations | 1 |
| Ghose number of violations | 0 |
| Veber number of violations | 0 |
| Egan number of violations | 0 |
| Muegge number of violations | 1 |
| Bioavailability score | 0.55 |
| Pains number of alerts | 0 |
| Brenk number of alerts | 0 |
| Leadlikeness number of violations | 2 |
| Synthetic accessibility | 3.9 |
| Pharmacokinetic Properties (ADMETLab) | |
|---|---|
| Logs | -6.368 |
| Logd | 4.738 |
| Logp | 6.162 |
| F (20%) | 0.043 |
| F (30%) | 0.005 |
| Mdck | - |
| Ppb | 96.27% |
| Vdss | 0.964 |
| Fu | 4.21% |
| Cyp1a2-inh | 0.52 |
| Cyp1a2-sub | 0.866 |
| Cyp2c19-inh | 0.95 |
| Cyp2c19-sub | 0.561 |
| Cl | 2.316 |
| T12 | 0.045 |
| H-ht | 0.9 |
| Dili | 0.959 |
| Roa | 0.709 |
| Fdamdd | 0.061 |
| Skinsen | 0.078 |
| Ec | 0.003 |
| Ei | 0.018 |
| Respiratory | 0.844 |
| Bcf | 2.329 |
| Igc50 | 5.117 |
| Lc50 | 6.292 |
| Lc50dm | 5.548 |
| Nr-ar | 0.017 |
| Nr-ar-lbd | 0.013 |
| Nr-ahr | 0.432 |
| Nr-aromatase | 0.389 |
| Nr-er | 0.78 |
| Nr-er-lbd | 0.403 |
| Nr-ppar-gamma | 0.621 |
| Sr-are | 0.384 |
| Sr-atad5 | 0.009 |
| Sr-hse | 0.556 |
| Sr-mmp | 0.888 |
| Sr-p53 | 0.428 |
| Vol | 411.149 |
| Dense | 0.9 |
| Flex | 0.304 |
| Nstereo | 1 |
| Nongenotoxic carcinogenicity | 0 |
| Ld50 oral | 0 |
| Genotoxic carcinogenicity mutagenicity | 1 |
| Surechembl | 0 |
| Nonbiodegradable | 0 |
| Skin sensitization | 0 |
| Acute aquatic toxicity | - |
| Toxicophores | 2 |
| Qed | 0.489 |
| Synth | 2.816 |
| Fsp3 | 0.28 |
| Mce-18 | 62.5 |
| Natural product-likeness | -0.259 |
| Alarm nmr | 0 |
| Bms | 0 |
| Chelating | 0 |
| Pfizer | - |
| Gsk | Rejected |
| Goldentriangle | Accepted |