| General Information | |
|---|---|
| ZINC ID | ZINC000095576433 |
| Molecular Weight (Da) | 386 |
| SMILES | O=C(Cc1ccccc1)NC(CCc1ccccc1)NC(=O)Cc1ccccc1 |
| Molecular Formula | C25N2O2 |
| Action | Inverse Agonist |
| Physicochemical Details | |
|---|---|
| Molar Refractivity | 115.017 |
| HBA | 2 |
| HBD | 2 |
| Rotatable Bonds | 9 |
| Heavy Atoms | 29 |
| LogP | 4.266 |
| Activity (Ki) in nM | 9332.543 |
| Polar Surface Area (PSA) | 58.2 |
| 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 | 0.72148907 |
| Pharmacokinetic Properties (SwissADME) | |
|---|---|
| Number of aromatic heavy atoms | 18 |
| Fraction csp3 | 0.2 |
| Ilogp | 2.89 |
| Xlogp3 | 4.52 |
| Wlogp | 3.66 |
| Mlogp | 4.04 |
| Silicos-it log p | 4.99 |
| Consensus log p | 4.02 |
| Esol log s | -4.82 |
| Esol solubility (mg/ml) | 5.89E-03 |
| Esol solubility (mol/l) | 1.52E-05 |
| Esol class | Moderately |
| Ali log s | -5.46 |
| Ali solubility (mg/ml) | 1.33E-03 |
| Ali solubility (mol/l) | 3.44E-06 |
| Ali class | Moderately |
| Silicos-it logsw | -9.03 |
| Silicos-it solubility (mg/ml) | 3.59E-07 |
| Silicos-it solubility (mol/l) | 9.29E-10 |
| Silicos-it class | Poorly soluble |
| Pgp substrate | |
| Log kp (cm/s) | -5.45 |
| Lipinski number of violations | 0 |
| Ghose number of violations | 0 |
| Veber number of violations | 1 |
| Egan number of violations | 0 |
| Muegge number of violations | 0 |
| Bioavailability score | 0.55 |
| Pains number of alerts | 0 |
| Brenk number of alerts | 1 |
| Leadlikeness number of violations | 3 |
| Synthetic accessibility | 2.54 |
| Pharmacokinetic Properties (ADMETLab) | |
|---|---|
| Logs | -3.844 |
| Logd | 3.853 |
| Logp | 3.272 |
| F (20%) | 0.999 |
| F (30%) | 0.049 |
| Mdck | 0.00015511 |
| Ppb | 0.9811 |
| Vdss | 1.021 |
| Fu | 0.0162 |
| Cyp1a2-inh | 0.1 |
| Cyp1a2-sub | 0.072 |
| Cyp2c19-inh | 0.942 |
| Cyp2c19-sub | 0.129 |
| Cl | 10.381 |
| T12 | 0.822 |
| H-ht | 0.388 |
| Dili | 0.901 |
| Roa | 0.004 |
| Fdamdd | 0.018 |
| Skinsen | 0.697 |
| Ec | 0.003 |
| Ei | 0.013 |
| Respiratory | 0.012 |
| Bcf | 0.49 |
| Igc50 | 3.381 |
| Lc50 | 4.028 |
| Lc50dm | 4.839 |
| Nr-ar | 0.801 |
| Nr-ar-lbd | 0.043 |
| Nr-ahr | 0.04 |
| Nr-aromatase | 0.005 |
| Nr-er | 0.376 |
| Nr-er-lbd | 0.009 |
| Nr-ppar-gamma | 0.159 |
| Sr-are | 0.205 |
| Sr-atad5 | 0.016 |
| Sr-hse | 0.021 |
| Sr-mmp | 0.292 |
| Sr-p53 | 0.004 |
| Vol | 425.86 |
| Dense | 0.907 |
| Flex | 20 |
| Nstereo | 0.55 |
| Nongenotoxic carcinogenicity | 0 |
| Ld50 oral | 0 |
| Genotoxic carcinogenicity mutagenicity | 0 |
| Surechembl | 0 |
| Nonbiodegradable | 1 |
| Skin sensitization | 0 |
| Acute aquatic toxicity | 1 |
| Toxicophores | 0 |
| Qed | 0 |
| Synth | 0.552 |
| Fsp3 | 1.989 |
| Mce-18 | 0.2 |
| Natural product-likeness | 15 |
| Alarm nmr | -0.197 |
| Bms | 0 |
| Chelating | 1 |
| Pfizer | 1 |
| Gsk | Rejected |
| Goldentriangle | Accepted |