| General Information | |
|---|---|
| ZINC ID | ZINC000028648923 |
| Molecular Weight (Da) | 411 |
| SMILES | COc1ccc(-c2ncc(C(=O)Nc3ccccc3)nc2-c2ccc(OC)cc2)cc1 |
| Molecular Formula | C25N3O3 |
| Action | Antagonist |
| Physicochemical Details | |
|---|---|
| Molar Refractivity | 117.082 |
| HBA | 5 |
| HBD | 1 |
| Rotatable Bonds | 6 |
| Heavy Atoms | 31 |
| LogP | 4.603 |
| Activity (Ki) in nM | 120.226 |
| Polar Surface Area (PSA) | 73.34 |
| 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 | 0.89215254 |
| Pharmacokinetic Properties (SwissADME) | |
|---|---|
| Number of aromatic heavy atoms | 24 |
| Fraction csp3 | 0.08 |
| Ilogp | 3.37 |
| Xlogp3 | 4.39 |
| Wlogp | 4.89 |
| Mlogp | 2.13 |
| Silicos-it log p | 4.73 |
| Consensus log p | 3.9 |
| Esol log s | -5.27 |
| Esol solubility (mg/ml) | 0.00222 |
| Esol solubility (mol/l) | 0.0000054 |
| Esol class | Moderately |
| Ali log s | -5.65 |
| Ali solubility (mg/ml) | 0.000928 |
| Ali solubility (mol/l) | 0.00000226 |
| Ali class | Moderately |
| Silicos-it logsw | -9.37 |
| Silicos-it solubility (mg/ml) | 0.00000017 |
| Silicos-it solubility (mol/l) | 4.26E-10 |
| Silicos-it class | Poorly soluble |
| Pgp substrate | |
| Log kp (cm/s) | -5.69 |
| 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 | 3.17 |
| Pharmacokinetic Properties (ADMETLab) | |
|---|---|
| Logs | -6.24 |
| Logd | 3.949 |
| Logp | 4.637 |
| F (20%) | 0.016 |
| F (30%) | 0.203 |
| Mdck | - |
| Ppb | 99.57% |
| Vdss | 1.287 |
| Fu | 0.89% |
| Cyp1a2-inh | 0.326 |
| Cyp1a2-sub | 0.858 |
| Cyp2c19-inh | 0.744 |
| Cyp2c19-sub | 0.066 |
| Cl | 8.264 |
| T12 | 0.096 |
| H-ht | 0.756 |
| Dili | 0.985 |
| Roa | 0.264 |
| Fdamdd | 0.485 |
| Skinsen | 0.143 |
| Ec | 0.003 |
| Ei | 0.336 |
| Respiratory | 0.481 |
| Bcf | 2.566 |
| Igc50 | 4.944 |
| Lc50 | 6.264 |
| Lc50dm | 6.119 |
| Nr-ar | 0.262 |
| Nr-ar-lbd | 0.723 |
| Nr-ahr | 0.915 |
| Nr-aromatase | 0.929 |
| Nr-er | 0.789 |
| Nr-er-lbd | 0.783 |
| Nr-ppar-gamma | 0.923 |
| Sr-are | 0.93 |
| Sr-atad5 | 0.94 |
| Sr-hse | 0.227 |
| Sr-mmp | 0.922 |
| Sr-p53 | 0.966 |
| Vol | 431.817 |
| Dense | 0.952 |
| Flex | 0.28 |
| Nstereo | 0 |
| Nongenotoxic carcinogenicity | 0 |
| Ld50 oral | 0 |
| Genotoxic carcinogenicity mutagenicity | 1 |
| Surechembl | 0 |
| Nonbiodegradable | 0 |
| Skin sensitization | 4 |
| Acute aquatic toxicity | - |
| Toxicophores | 1 |
| Qed | 0.479 |
| Synth | 1.973 |
| Fsp3 | 0.08 |
| Mce-18 | 21 |
| Natural product-likeness | -0.944 |
| Alarm nmr | 1 |
| Bms | 0 |
| Chelating | 0 |
| Pfizer | - |
| Gsk | Rejected |
| Goldentriangle | Accepted |