| General Information | |
|---|---|
| ZINC ID | ZINC000040891896 |
| Molecular Weight (Da) | 422 |
| SMILES | CCOc1ccc(Cc2nc3cc(C(=O)N(CC)CC)ccc3n2CCC(C)C)cc1 |
| Molecular Formula | C26N3O2 |
| Action | Antagonist |
| Physicochemical Details | |
|---|---|
| Molar Refractivity | 125.663 |
| HBA | 3 |
| HBD | 0 |
| Rotatable Bonds | 10 |
| Heavy Atoms | 31 |
| LogP | 5.491 |
| Activity (Ki) in nM | 3235.94 |
| Polar Surface Area (PSA) | 47.36 |
| 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 | 0.948 |
| Pharmacokinetic Properties (SwissADME) | |
|---|---|
| Number of aromatic heavy atoms | 15 |
| Fraction csp3 | 0.46 |
| Ilogp | 4.43 |
| Xlogp3 | 5.55 |
| Wlogp | 5.55 |
| Mlogp | 3.84 |
| Silicos-it log p | 5.58 |
| Consensus log p | 4.99 |
| Esol log s | -5.58 |
| Esol solubility (mg/ml) | 0.0011 |
| Esol solubility (mol/l) | 0.00000262 |
| Esol class | Moderately |
| Ali log s | -6.3 |
| Ali solubility (mg/ml) | 0.000209 |
| Ali solubility (mol/l) | 0.00000049 |
| Ali class | Poorly sol |
| Silicos-it logsw | -7.94 |
| Silicos-it solubility (mg/ml) | 0.0000048 |
| Silicos-it solubility (mol/l) | 1.14E-08 |
| Silicos-it class | Poorly soluble |
| Pgp substrate | |
| Log kp (cm/s) | -4.93 |
| Lipinski number of violations | 0 |
| Ghose number of violations | 0 |
| Veber number of violations | 1 |
| Egan number of violations | 0 |
| Muegge number of violations | 1 |
| Bioavailability score | 0.55 |
| Pains number of alerts | 0 |
| Brenk number of alerts | 0 |
| Leadlikeness number of violations | 3 |
| Synthetic accessibility | 3.2 |
| Pharmacokinetic Properties (ADMETLab) | |
|---|---|
| Logs | -5.696 |
| Logd | 4.308 |
| Logp | 5.022 |
| F (20%) | 0.019 |
| F (30%) | 0.517 |
| Mdck | - |
| Ppb | 95.10% |
| Vdss | 0.909 |
| Fu | 2.40% |
| Cyp1a2-inh | 0.205 |
| Cyp1a2-sub | 0.796 |
| Cyp2c19-inh | 0.934 |
| Cyp2c19-sub | 0.172 |
| Cl | 6.708 |
| T12 | 0.359 |
| H-ht | 0.378 |
| Dili | 0.889 |
| Roa | 0.187 |
| Fdamdd | 0.523 |
| Skinsen | 0.051 |
| Ec | 0.003 |
| Ei | 0.01 |
| Respiratory | 0.823 |
| Bcf | 2.211 |
| Igc50 | 4.684 |
| Lc50 | 5.796 |
| Lc50dm | 5.697 |
| Nr-ar | 0.005 |
| Nr-ar-lbd | 0.004 |
| Nr-ahr | 0.444 |
| Nr-aromatase | 0.794 |
| Nr-er | 0.249 |
| Nr-er-lbd | 0.357 |
| Nr-ppar-gamma | 0.012 |
| Sr-are | 0.463 |
| Sr-atad5 | 0.007 |
| Sr-hse | 0.508 |
| Sr-mmp | 0.37 |
| Sr-p53 | 0.452 |
| Vol | 462.062 |
| Dense | 0.912 |
| Flex | 0.647 |
| Nstereo | 0 |
| Nongenotoxic carcinogenicity | 0 |
| Ld50 oral | 0 |
| Genotoxic carcinogenicity mutagenicity | 0 |
| Surechembl | 0 |
| Nonbiodegradable | 1 |
| Skin sensitization | 1 |
| Acute aquatic toxicity | - |
| Toxicophores | 2 |
| Qed | 0.431 |
| Synth | 2.259 |
| Fsp3 | 0.462 |
| Mce-18 | 19 |
| Natural product-likeness | -1.668 |
| Alarm nmr | 1 |
| Bms | 0 |
| Chelating | 0 |
| Pfizer | - |
| Gsk | Rejected |
| Goldentriangle | Accepted |