| General Information | |
|---|---|
| ZINC ID | ZINC000095585387 |
| Molecular Weight (Da) | 387 |
| SMILES | CCN(CC)c1ccc(CN(C(=O)Cc2ccccc2)c2ccc(C)cc2)cc1 |
| Molecular Formula | C26N2O1 |
| Action | Inverse Agonist |
| Physicochemical Details | |
|---|---|
| Molar Refractivity | 122.337 |
| HBA | 1 |
| HBD | 0 |
| Rotatable Bonds | 8 |
| Heavy Atoms | 29 |
| LogP | 5.785 |
| Activity (Ki) in nM | 72.444 |
| Polar Surface Area (PSA) | 23.55 |
| 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 | 0.82136434 |
| Pharmacokinetic Properties (SwissADME) | |
|---|---|
| Number of aromatic heavy atoms | 18 |
| Fraction csp3 | 0.27 |
| Ilogp | 4.07 |
| Xlogp3 | 5.59 |
| Wlogp | 5.47 |
| Mlogp | 4.89 |
| Silicos-it log p | 5.39 |
| Consensus log p | 5.08 |
| Esol log s | -5.62 |
| Esol solubility (mg/ml) | 9.20E-04 |
| Esol solubility (mol/l) | 2.38E-06 |
| Esol class | Moderately |
| Ali log s | -5.85 |
| Ali solubility (mg/ml) | 5.50E-04 |
| Ali solubility (mol/l) | 1.42E-06 |
| Ali class | Moderately |
| Silicos-it logsw | -8.77 |
| Silicos-it solubility (mg/ml) | 6.62E-07 |
| Silicos-it solubility (mol/l) | 1.71E-09 |
| Silicos-it class | Poorly soluble |
| Pgp substrate | |
| Log kp (cm/s) | -4.69 |
| 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 | 2 |
| Brenk number of alerts | 0 |
| Leadlikeness number of violations | 3 |
| Synthetic accessibility | 2.53 |
| Pharmacokinetic Properties (ADMETLab) | |
|---|---|
| Logs | -6.401 |
| Logd | 4.436 |
| Logp | 5.809 |
| F (20%) | 0.623 |
| F (30%) | 0.16 |
| Mdck | 1.58E-05 |
| Ppb | 0.9874 |
| Vdss | 0.738 |
| Fu | 0.013 |
| Cyp1a2-inh | 0.323 |
| Cyp1a2-sub | 0.905 |
| Cyp2c19-inh | 0.877 |
| Cyp2c19-sub | 0.155 |
| Cl | 12.023 |
| T12 | 0.164 |
| H-ht | 0.071 |
| Dili | 0.954 |
| Roa | 0.208 |
| Fdamdd | 0.189 |
| Skinsen | 0.904 |
| Ec | 0.003 |
| Ei | 0.147 |
| Respiratory | 0.9 |
| Bcf | 2.838 |
| Igc50 | 4.858 |
| Lc50 | 5.745 |
| Lc50dm | 6.599 |
| Nr-ar | 0.621 |
| Nr-ar-lbd | 0.019 |
| Nr-ahr | 0.543 |
| Nr-aromatase | 0.922 |
| Nr-er | 0.714 |
| Nr-er-lbd | 0.218 |
| Nr-ppar-gamma | 0.901 |
| Sr-are | 0.884 |
| Sr-atad5 | 0.074 |
| Sr-hse | 0.341 |
| Sr-mmp | 0.827 |
| Sr-p53 | 0.667 |
| Vol | 437.002 |
| Dense | 0.884 |
| Flex | 19 |
| Nstereo | 0.474 |
| Nongenotoxic carcinogenicity | 0 |
| Ld50 oral | 0 |
| Genotoxic carcinogenicity mutagenicity | 0 |
| Surechembl | 4 |
| Nonbiodegradable | 0 |
| Skin sensitization | 1 |
| Acute aquatic toxicity | 2 |
| Toxicophores | 0 |
| Qed | 1 |
| Synth | 0.502 |
| Fsp3 | 2.003 |
| Mce-18 | 0.269 |
| Natural product-likeness | 17 |
| Alarm nmr | -1.38 |
| Bms | 1 |
| Chelating | 0 |
| Pfizer | 2 |
| Gsk | Rejected |
| Goldentriangle | Rejected |