| General Information | |
|---|---|
| ZINC ID | ZINC000028121965 |
| Molecular Weight (Da) | 389 |
| SMILES | Cc1ccc(-c2nc(C(=O)NN3CCCCC3)n(C)c2-c2ccc(C)cc2)cc1 |
| Molecular Formula | C24N4O1 |
| Action | Inverse Agonist |
| Physicochemical Details | |
|---|---|
| Molar Refractivity | 116.276 |
| HBA | 3 |
| HBD | 1 |
| Rotatable Bonds | 4 |
| Heavy Atoms | 29 |
| LogP | 5.254 |
| Activity (Ki) in nM | 457.088 |
| Polar Surface Area (PSA) | 50.16 |
| 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 | 0.98650217 |
| Pharmacokinetic Properties (SwissADME) | |
|---|---|
| Number of aromatic heavy atoms | 17 |
| Fraction csp3 | 0.33 |
| Ilogp | 4.08 |
| Xlogp3 | 4.75 |
| Wlogp | 4.12 |
| Mlogp | 3.4 |
| Silicos-it log p | 4.2 |
| Consensus log p | 4.11 |
| Esol log s | -5.35 |
| Esol solubility (mg/ml) | 0.00176 |
| Esol solubility (mol/l) | 0.00000452 |
| Esol class | Moderately |
| Ali log s | -5.53 |
| Ali solubility (mg/ml) | 0.00114 |
| Ali solubility (mol/l) | 0.00000293 |
| Ali class | Moderately |
| Silicos-it logsw | -7.26 |
| Silicos-it solubility (mg/ml) | 0.0000213 |
| Silicos-it solubility (mol/l) | 5.47E-08 |
| Silicos-it class | Poorly soluble |
| Pgp substrate | |
| Log kp (cm/s) | -5.3 |
| 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 | 3.5 |
| Pharmacokinetic Properties (ADMETLab) | |
|---|---|
| Logs | -5.124 |
| Logd | 4.25 |
| Logp | 4.44 |
| F (20%) | 0.006 |
| F (30%) | 0.012 |
| Mdck | - |
| Ppb | 97.97% |
| Vdss | 1.127 |
| Fu | 1.23% |
| Cyp1a2-inh | 0.166 |
| Cyp1a2-sub | 0.941 |
| Cyp2c19-inh | 0.682 |
| Cyp2c19-sub | 0.702 |
| Cl | 9.677 |
| T12 | 0.077 |
| H-ht | 0.812 |
| Dili | 0.955 |
| Roa | 0.65 |
| Fdamdd | 0.153 |
| Skinsen | 0.035 |
| Ec | 0.003 |
| Ei | 0.018 |
| Respiratory | 0.653 |
| Bcf | 1.601 |
| Igc50 | 4.359 |
| Lc50 | 5.504 |
| Lc50dm | 5.654 |
| Nr-ar | 0.004 |
| Nr-ar-lbd | 0.005 |
| Nr-ahr | 0.523 |
| Nr-aromatase | 0.318 |
| Nr-er | 0.649 |
| Nr-er-lbd | 0.007 |
| Nr-ppar-gamma | 0.558 |
| Sr-are | 0.638 |
| Sr-atad5 | 0.026 |
| Sr-hse | 0.036 |
| Sr-mmp | 0.567 |
| Sr-p53 | 0.664 |
| Vol | 418.483 |
| Dense | 0.928 |
| Flex | 0.208 |
| Nstereo | 0 |
| Nongenotoxic carcinogenicity | 1 |
| Ld50 oral | 0 |
| Genotoxic carcinogenicity mutagenicity | 1 |
| Surechembl | 0 |
| Nonbiodegradable | 0 |
| Skin sensitization | 0 |
| Acute aquatic toxicity | - |
| Toxicophores | 1 |
| Qed | 0.716 |
| Synth | 2.447 |
| Fsp3 | 0.333 |
| Mce-18 | 50.875 |
| Natural product-likeness | -0.864 |
| Alarm nmr | 0 |
| Bms | 0 |
| Chelating | 0 |
| Pfizer | - |
| Gsk | Rejected |
| Goldentriangle | Accepted |