| General Information | |
|---|---|
| ZINC ID | ZINC000071316575 |
| Molecular Weight (Da) | 495 |
| SMILES | COc1ccc(-c2c(C)c(C(=O)NC3(C#N)CCOCC3)nn2-c2cccc(Br)c2)cc1 |
| Molecular Formula | C24Br1N4O3 |
| Action | Antagonist |
| Physicochemical Details | |
|---|---|
| Molar Refractivity | 127.45 |
| HBA | 5 |
| HBD | 1 |
| Rotatable Bonds | 5 |
| Heavy Atoms | 32 |
| LogP | 4.029 |
| Activity (Ki) in nM | 234.423 |
| Polar Surface Area (PSA) | 89.17 |
| 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 | 1.10417914 |
| Pharmacokinetic Properties (SwissADME) | |
|---|---|
| Number of aromatic heavy atoms | 17 |
| Fraction csp3 | 0.29 |
| Ilogp | 3.89 |
| Xlogp3 | 4.18 |
| Wlogp | 4.42 |
| Mlogp | 2.42 |
| Silicos-it log p | 4.38 |
| Consensus log p | 3.86 |
| Esol log s | -5.54 |
| Esol solubility (mg/ml) | 0.00142 |
| Esol solubility (mol/l) | 0.00000287 |
| Esol class | Moderately |
| Ali log s | -5.76 |
| Ali solubility (mg/ml) | 0.000858 |
| Ali solubility (mol/l) | 0.00000173 |
| Ali class | Moderately |
| Silicos-it logsw | -7.84 |
| Silicos-it solubility (mg/ml) | 0.00000713 |
| Silicos-it solubility (mol/l) | 1.44E-08 |
| Silicos-it class | Poorly soluble |
| Pgp substrate | |
| Log kp (cm/s) | -6.35 |
| 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 | 2 |
| Synthetic accessibility | 3.5 |
| Pharmacokinetic Properties (ADMETLab) | |
|---|---|
| Logs | -5.387 |
| Logd | 3.427 |
| Logp | 3.736 |
| F (20%) | 0.043 |
| F (30%) | 0.024 |
| Mdck | 2.61E-05 |
| Ppb | 0.9612 |
| Vdss | 1.048 |
| Fu | 0.054 |
| Cyp1a2-inh | 0.452 |
| Cyp1a2-sub | 0.281 |
| Cyp2c19-inh | 0.861 |
| Cyp2c19-sub | 0.073 |
| Cl | 2.176 |
| T12 | 0.128 |
| H-ht | 0.585 |
| Dili | 0.974 |
| Roa | 0.945 |
| Fdamdd | 0.736 |
| Skinsen | 0.123 |
| Ec | 0.003 |
| Ei | 0.013 |
| Respiratory | 0.683 |
| Bcf | 1.291 |
| Igc50 | 3.873 |
| Lc50 | 5.625 |
| Lc50dm | 5.526 |
| Nr-ar | 0.005 |
| Nr-ar-lbd | 0.014 |
| Nr-ahr | 0.892 |
| Nr-aromatase | 0.896 |
| Nr-er | 0.773 |
| Nr-er-lbd | 0.009 |
| Nr-ppar-gamma | 0.283 |
| Sr-are | 0.823 |
| Sr-atad5 | 0.283 |
| Sr-hse | 0.383 |
| Sr-mmp | 0.79 |
| Sr-p53 | 0.963 |
| Vol | 450.075 |
| Dense | 1.098 |
| Flex | 0.24 |
| Nstereo | 0 |
| Nongenotoxic carcinogenicity | 1 |
| Ld50 oral | 0 |
| Genotoxic carcinogenicity mutagenicity | 0 |
| Surechembl | 0 |
| Nonbiodegradable | 1 |
| Skin sensitization | 1 |
| Acute aquatic toxicity | 1 |
| Toxicophores | 2 |
| Qed | 0.566 |
| Synth | 2.697 |
| Fsp3 | 0.292 |
| Mce-18 | 55.742 |
| Natural product-likeness | -1.418 |
| Alarm nmr | 2 |
| Bms | 1 |
| Chelating | 0 |
| Pfizer | 1 |
| Gsk | Rejected |
| Goldentriangle | Accepted |