| General Information | |
|---|---|
| ZINC ID | ZINC000068248203 |
| Molecular Weight (Da) | 557 |
| SMILES | C[C@@H](NC(=O)C1(NC(=O)c2cncc(Br)c2)CC1)c1ccc(-n2nc(Cl)c3ccccc32)cc1F |
| Molecular Formula | C25H20Br1Cl1F1N5O2 |
| Action | Antagonist |
| Physicochemical Details | |
|---|---|
| Molar Refractivity | 135.084 |
| HBA | 4 |
| HBD | 2 |
| Rotatable Bonds | 6 |
| Heavy Atoms | 35 |
| LogP | 4.391 |
| Activity (Ki) in nM | 0.1202 |
| Polar Surface Area (PSA) | 88.91 |
| 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 | 1.035 |
| Pharmacokinetic Properties (SwissADME) | |
|---|---|
| Number of aromatic heavy atoms | 21 |
| Fraction csp3 | 0.2 |
| Ilogp | 3.34 |
| Xlogp3 | 4.78 |
| Wlogp | 5.15 |
| Mlogp | 3.68 |
| Silicos-it log p | 4.99 |
| Consensus log p | 4.39 |
| Esol log s | -6.22 |
| Esol solubility (mg/ml) | 0.000336 |
| Esol solubility (mol/l) | 0.0000006 |
| Esol class | Poorly sol |
| Ali log s | -6.38 |
| Ali solubility (mg/ml) | 0.000233 |
| Ali solubility (mol/l) | 0.00000041 |
| Ali class | Poorly sol |
| Silicos-it logsw | -9.5 |
| Silicos-it solubility (mg/ml) | 0.00000017 |
| Silicos-it solubility (mol/l) | 3.14E-10 |
| Silicos-it class | Poorly soluble |
| Pgp substrate | |
| Log kp (cm/s) | -6.3 |
| Lipinski number of violations | 1 |
| Ghose number of violations | 2 |
| 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 | 3.51 |
| Pharmacokinetic Properties (ADMETLab) | |
|---|---|
| Logs | -5.143 |
| Logd | 3.754 |
| Logp | 4.691 |
| F (20%) | 0.001 |
| F (30%) | 0.002 |
| Mdck | - |
| Ppb | 96.09% |
| Vdss | 1.927 |
| Fu | 4.00% |
| Cyp1a2-inh | 0.393 |
| Cyp1a2-sub | 0.167 |
| Cyp2c19-inh | 0.883 |
| Cyp2c19-sub | 0.494 |
| Cl | 1.835 |
| T12 | 0.058 |
| H-ht | 0.61 |
| Dili | 0.971 |
| Roa | 0.42 |
| Fdamdd | 0.958 |
| Skinsen | 0.246 |
| Ec | 0.003 |
| Ei | 0.007 |
| Respiratory | 0.275 |
| Bcf | 0.835 |
| Igc50 | 3.991 |
| Lc50 | 5.567 |
| Lc50dm | 6.128 |
| Nr-ar | 0.052 |
| Nr-ar-lbd | 0.004 |
| Nr-ahr | 0.881 |
| Nr-aromatase | 0.75 |
| Nr-er | 0.381 |
| Nr-er-lbd | 0.005 |
| Nr-ppar-gamma | 0.136 |
| Sr-are | 0.823 |
| Sr-atad5 | 0.47 |
| Sr-hse | 0.128 |
| Sr-mmp | 0.742 |
| Sr-p53 | 0.924 |
| Vol | 479.663 |
| Dense | 1.157 |
| Flex | 0.296 |
| Nstereo | 1 |
| Nongenotoxic carcinogenicity | 1 |
| Ld50 oral | 0 |
| Genotoxic carcinogenicity mutagenicity | 0 |
| Surechembl | 0 |
| Nonbiodegradable | 2 |
| Skin sensitization | 1 |
| Acute aquatic toxicity | - |
| Toxicophores | 2 |
| Qed | 0.345 |
| Synth | 3.25 |
| Fsp3 | 0.2 |
| Mce-18 | 96 |
| Natural product-likeness | -1.65 |
| Alarm nmr | 1 |
| Bms | 0 |
| Chelating | 0 |
| Pfizer | - |
| Gsk | Rejected |
| Goldentriangle | Rejected |