| General Information | |
|---|---|
| ZINC ID | ZINC000072110920 |
| Molecular Weight (Da) | 542 |
| SMILES | COc1cc(C(=O)NC2(C(=O)N[C@H](C)c3ccc(-n4nc(Br)c5ccccc54)cc3F)CC2)on1 |
| Molecular Formula | C24Br1F1N5O4 |
| Action | Antagonist |
| Physicochemical Details | |
|---|---|
| Molar Refractivity | 127.779 |
| HBA | 6 |
| HBD | 2 |
| Rotatable Bonds | 7 |
| Heavy Atoms | 35 |
| LogP | 4.127 |
| Activity (Ki) in nM | 0.8128 |
| Polar Surface Area (PSA) | 111.28 |
| 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 | 1.019 |
| Pharmacokinetic Properties (SwissADME) | |
|---|---|
| Number of aromatic heavy atoms | 20 |
| Fraction csp3 | 0.25 |
| Ilogp | 2.96 |
| Xlogp3 | 4.3 |
| Wlogp | 4.1 |
| Mlogp | 2.97 |
| Silicos-it log p | 3.79 |
| Consensus log p | 3.62 |
| Esol log s | -5.74 |
| Esol solubility (mg/ml) | 0.000986 |
| Esol solubility (mol/l) | 0.00000182 |
| Esol class | Moderately |
| Ali log s | -6.35 |
| Ali solubility (mg/ml) | 0.000242 |
| Ali solubility (mol/l) | 0.00000044 |
| Ali class | Poorly sol |
| Silicos-it logsw | -8.25 |
| Silicos-it solubility (mg/ml) | 0.00000307 |
| Silicos-it solubility (mol/l) | 5.66E-09 |
| Silicos-it class | Poorly soluble |
| Pgp substrate | |
| Log kp (cm/s) | -6.56 |
| Lipinski number of violations | 1 |
| 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 | 4.01 |
| Pharmacokinetic Properties (ADMETLab) | |
|---|---|
| Logs | -5.958 |
| Logd | 3.787 |
| Logp | 4.029 |
| F (20%) | 0.001 |
| F (30%) | 0.003 |
| Mdck | - |
| Ppb | 96.92% |
| Vdss | 0.817 |
| Fu | 1.76% |
| Cyp1a2-inh | 0.308 |
| Cyp1a2-sub | 0.405 |
| Cyp2c19-inh | 0.848 |
| Cyp2c19-sub | 0.781 |
| Cl | 1.545 |
| T12 | 0.035 |
| H-ht | 0.928 |
| Dili | 0.983 |
| Roa | 0.317 |
| Fdamdd | 0.932 |
| Skinsen | 0.122 |
| Ec | 0.003 |
| Ei | 0.008 |
| Respiratory | 0.85 |
| Bcf | 0.772 |
| Igc50 | 3.525 |
| Lc50 | 5.483 |
| Lc50dm | 6.224 |
| Nr-ar | 0.019 |
| Nr-ar-lbd | 0.025 |
| Nr-ahr | 0.928 |
| Nr-aromatase | 0.092 |
| Nr-er | 0.578 |
| Nr-er-lbd | 0.005 |
| Nr-ppar-gamma | 0.076 |
| Sr-are | 0.79 |
| Sr-atad5 | 0.685 |
| Sr-hse | 0.009 |
| Sr-mmp | 0.533 |
| Sr-p53 | 0.886 |
| Vol | 467.373 |
| Dense | 1.158 |
| Flex | 0.346 |
| Nstereo | 1 |
| Nongenotoxic carcinogenicity | 1 |
| Ld50 oral | 0 |
| Genotoxic carcinogenicity mutagenicity | 0 |
| Surechembl | 0 |
| Nonbiodegradable | 1 |
| Skin sensitization | 1 |
| Acute aquatic toxicity | - |
| Toxicophores | 2 |
| Qed | 0.365 |
| Synth | 3.418 |
| Fsp3 | 0.25 |
| Mce-18 | 96 |
| Natural product-likeness | -1.601 |
| Alarm nmr | 2 |
| Bms | 0 |
| Chelating | 0 |
| Pfizer | - |
| Gsk | Rejected |
| Goldentriangle | Rejected |