| General Information | |
|---|---|
| ZINC ID | ZINC000095581371 |
| Molecular Weight (Da) | 395 |
| SMILES | CCCCCCCN(Cc1ccc(N(CC)CC)cc1)C(=O)Cc1ccccc1 |
| Molecular Formula | C26N2O1 |
| Action | Inverse Agonist |
| Physicochemical Details | |
|---|---|
| Molar Refractivity | 125.195 |
| HBA | 1 |
| HBD | 0 |
| Rotatable Bonds | 13 |
| Heavy Atoms | 29 |
| LogP | 6.419 |
| Activity (Ki) in nM | 1318.257 |
| 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 | 1.00714016 |
| Pharmacokinetic Properties (SwissADME) | |
|---|---|
| Number of aromatic heavy atoms | 12 |
| Fraction csp3 | 0.5 |
| Ilogp | 4.57 |
| Xlogp3 | 6.54 |
| Wlogp | 5.92 |
| Mlogp | 4.85 |
| Silicos-it log p | 6.17 |
| Consensus log p | 5.61 |
| Esol log s | -5.79 |
| Esol solubility (mg/ml) | 6.42E-04 |
| Esol solubility (mol/l) | 1.63E-06 |
| Esol class | Moderately |
| Ali log s | -6.83 |
| Ali solubility (mg/ml) | 5.81E-05 |
| Ali solubility (mol/l) | 1.47E-07 |
| Ali class | Poorly sol |
| Silicos-it logsw | -8.67 |
| Silicos-it solubility (mg/ml) | 8.42E-07 |
| Silicos-it solubility (mol/l) | 2.13E-09 |
| Silicos-it class | Poorly soluble |
| Pgp substrate | |
| Log kp (cm/s) | -4.06 |
| Lipinski number of violations | 1 |
| Ghose number of violations | 1 |
| Veber number of violations | 1 |
| Egan number of violations | 1 |
| 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 | 2.79 |
| Pharmacokinetic Properties (ADMETLab) | |
|---|---|
| Logs | -6.835 |
| Logd | 4.779 |
| Logp | 6.643 |
| F (20%) | 0.008 |
| F (30%) | 0.879 |
| Mdck | 9.71E-06 |
| Ppb | 0.9823 |
| Vdss | 1.035 |
| Fu | 0.0137 |
| Cyp1a2-inh | 0.283 |
| Cyp1a2-sub | 0.869 |
| Cyp2c19-inh | 0.868 |
| Cyp2c19-sub | 0.101 |
| Cl | 10.772 |
| T12 | 0.177 |
| H-ht | 0.057 |
| Dili | 0.629 |
| Roa | 0.169 |
| Fdamdd | 0.069 |
| Skinsen | 0.925 |
| Ec | 0.003 |
| Ei | 0.048 |
| Respiratory | 0.923 |
| Bcf | 2.472 |
| Igc50 | 5.12 |
| Lc50 | 5.795 |
| Lc50dm | 6.21 |
| Nr-ar | 0.577 |
| Nr-ar-lbd | 0.012 |
| Nr-ahr | 0.32 |
| Nr-aromatase | 0.902 |
| Nr-er | 0.48 |
| Nr-er-lbd | 0.037 |
| Nr-ppar-gamma | 0.905 |
| Sr-are | 0.706 |
| Sr-atad5 | 0.007 |
| Sr-hse | 0.639 |
| Sr-mmp | 0.538 |
| Sr-p53 | 0.047 |
| Vol | 453.468 |
| Dense | 0.87 |
| Flex | 13 |
| Nstereo | 1.077 |
| Nongenotoxic carcinogenicity | 0 |
| Ld50 oral | 0 |
| Genotoxic carcinogenicity mutagenicity | 0 |
| Surechembl | 4 |
| Nonbiodegradable | 0 |
| Skin sensitization | 1 |
| Acute aquatic toxicity | 1 |
| Toxicophores | 0 |
| Qed | 1 |
| Synth | 0.385 |
| Fsp3 | 2.052 |
| Mce-18 | 0.5 |
| Natural product-likeness | 12 |
| Alarm nmr | -1.131 |
| Bms | 1 |
| Chelating | 0 |
| Pfizer | 1 |
| Gsk | Rejected |
| Goldentriangle | Rejected |