| General Information | |
|---|---|
| ZINC ID | ZINC000004210024 |
| Molecular Weight (Da) | 475 |
| SMILES | COc1ccc([C@@H]2c3cccn3-c3ccccc3N2C(=O)CN(C(=O)NC(C)(C)C)C(C)C)cc1 |
| Molecular Formula | C28N4O3 |
| Action | Inverse Agonist |
| Physicochemical Details | |
|---|---|
| Molar Refractivity | 133.912 |
| HBA | 3 |
| HBD | 1 |
| Rotatable Bonds | 6 |
| Heavy Atoms | 35 |
| LogP | 5.059 |
| Activity (Ki) in nM | 4897.788 |
| Polar Surface Area (PSA) | 66.81 |
| 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 | 0 |
| Glucocorticoid receptor binding | + |
| Thyroid receptor binding | + |
| Androgen receptor binding | + |
| Plasma protein binding | 0.76665884 |
| Pharmacokinetic Properties (SwissADME) | |
|---|---|
| Number of aromatic heavy atoms | 17 |
| Fraction csp3 | 0.36 |
| Ilogp | 4.36 |
| Xlogp3 | 4.1 |
| Wlogp | 4.44 |
| Mlogp | 3.06 |
| Silicos-it log p | 2.95 |
| Consensus log p | 3.78 |
| Esol log s | -5.13 |
| Esol solubility (mg/ml) | 0.00351 |
| Esol solubility (mol/l) | 0.0000074 |
| Esol class | Moderately |
| Ali log s | -5.21 |
| Ali solubility (mg/ml) | 0.00293 |
| Ali solubility (mol/l) | 0.00000618 |
| Ali class | Moderately |
| Silicos-it logsw | -6.89 |
| Silicos-it solubility (mg/ml) | 0.0000604 |
| Silicos-it solubility (mol/l) | 0.00000012 |
| Silicos-it class | Poorly soluble |
| Pgp substrate | |
| Log kp (cm/s) | -6.28 |
| Lipinski number of violations | 0 |
| Ghose number of violations | 1 |
| 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 | 3 |
| Synthetic accessibility | 4.53 |
| Pharmacokinetic Properties (ADMETLab) | |
|---|---|
| Logs | -6.658 |
| Logd | 3.932 |
| Logp | 4.911 |
| F (20%) | 0.753 |
| F (30%) | 0.975 |
| Mdck | 2.70E-05 |
| Ppb | 0.9448 |
| Vdss | 0.895 |
| Fu | 0.0298 |
| Cyp1a2-inh | 0.018 |
| Cyp1a2-sub | 0.47 |
| Cyp2c19-inh | 0.905 |
| Cyp2c19-sub | 0.957 |
| Cl | 1.639 |
| T12 | 0.219 |
| H-ht | 0.61 |
| Dili | 0.98 |
| Roa | 0.009 |
| Fdamdd | 0.967 |
| Skinsen | 0.061 |
| Ec | 0.003 |
| Ei | 0.005 |
| Respiratory | 0.008 |
| Bcf | 1.194 |
| Igc50 | 3.253 |
| Lc50 | 5.075 |
| Lc50dm | 3.593 |
| Nr-ar | 0.001 |
| Nr-ar-lbd | 0.002 |
| Nr-ahr | 0.586 |
| Nr-aromatase | 0.075 |
| Nr-er | 0.639 |
| Nr-er-lbd | 0.13 |
| Nr-ppar-gamma | 0.007 |
| Sr-are | 0.754 |
| Sr-atad5 | 0.002 |
| Sr-hse | 0.003 |
| Sr-mmp | 0.756 |
| Sr-p53 | 0.044 |
| Vol | 502.611 |
| Dense | 0.944 |
| Flex | 0.391 |
| Nstereo | 1 |
| Nongenotoxic carcinogenicity | 0 |
| Ld50 oral | 0 |
| Genotoxic carcinogenicity mutagenicity | 1 |
| Surechembl | 0 |
| Nonbiodegradable | 2 |
| Skin sensitization | 2 |
| Acute aquatic toxicity | 0 |
| Toxicophores | 2 |
| Qed | 0.557 |
| Synth | 3.07 |
| Fsp3 | 0.357 |
| Mce-18 | 82.421 |
| Natural product-likeness | -1.037 |
| Alarm nmr | 1 |
| Bms | 0 |
| Chelating | 0 |
| Pfizer | 0 |
| Gsk | Rejected |
| Goldentriangle | Accepted |