| General Information | |
|---|---|
| ZINC ID | ZINC000072110883 |
| Molecular Weight (Da) | 557 |
| SMILES | C[C@@H](NC(=O)C1(NC(=O)c2ccc(Br)nc2)CC1)c1ccc(-n2nc(Cl)c3ccccc32)cc1F |
| Molecular Formula | C25Br1Cl1F1N5O2 |
| Action | Antagonist |
| Physicochemical Details | |
|---|---|
| Molar Refractivity | 135.926 |
| HBA | 4 |
| HBD | 2 |
| Rotatable Bonds | 6 |
| Heavy Atoms | 35 |
| LogP | 4.628 |
| Activity (Ki) in nM | 0.4898 |
| 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 | 1.093 |
| Pharmacokinetic Properties (SwissADME) | |
|---|---|
| Number of aromatic heavy atoms | 21 |
| Fraction csp3 | 0.2 |
| Ilogp | 3.32 |
| Xlogp3 | 5.11 |
| Wlogp | 5.15 |
| Mlogp | 3.68 |
| Silicos-it log p | 4.99 |
| Consensus log p | 4.45 |
| Esol log s | -6.43 |
| Esol solubility (mg/ml) | 0.000208 |
| Esol solubility (mol/l) | 0.00000037 |
| Esol class | Poorly sol |
| Ali log s | -6.72 |
| Ali solubility (mg/ml) | 0.000106 |
| Ali solubility (mol/l) | 0.00000019 |
| 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) | -6.07 |
| Lipinski number of violations | 1 |
| Ghose number of violations | 2 |
| Veber number of violations | 0 |
| Egan number of violations | 0 |
| Muegge number of violations | 1 |
| Bioavailability score | 0.55 |
| Pains number of alerts | 0 |
| Brenk number of alerts | 1 |
| Leadlikeness number of violations | 3 |
| Synthetic accessibility | 3.56 |
| Pharmacokinetic Properties (ADMETLab) | |
|---|---|
| Logs | -5.936 |
| Logd | 3.804 |
| Logp | 4.617 |
| F (20%) | 0.001 |
| F (30%) | 0.001 |
| Mdck | - |
| Ppb | 96.88% |
| Vdss | 1.764 |
| Fu | 3.80% |
| Cyp1a2-inh | 0.222 |
| Cyp1a2-sub | 0.101 |
| Cyp2c19-inh | 0.807 |
| Cyp2c19-sub | 0.472 |
| Cl | 1.501 |
| T12 | 0.041 |
| H-ht | 0.842 |
| Dili | 0.972 |
| Roa | 0.45 |
| Fdamdd | 0.954 |
| Skinsen | 0.14 |
| Ec | 0.003 |
| Ei | 0.008 |
| Respiratory | 0.619 |
| Bcf | 0.658 |
| Igc50 | 3.984 |
| Lc50 | 5.409 |
| Lc50dm | 6.063 |
| Nr-ar | 0.073 |
| Nr-ar-lbd | 0.006 |
| Nr-ahr | 0.809 |
| Nr-aromatase | 0.686 |
| Nr-er | 0.525 |
| Nr-er-lbd | 0.007 |
| Nr-ppar-gamma | 0.405 |
| Sr-are | 0.832 |
| Sr-atad5 | 0.561 |
| Sr-hse | 0.047 |
| Sr-mmp | 0.75 |
| Sr-p53 | 0.933 |
| Vol | 479.663 |
| Dense | 1.157 |
| Flex | 0.296 |
| Nstereo | 1 |
| Nongenotoxic carcinogenicity | 1 |
| Ld50 oral | 0 |
| Genotoxic carcinogenicity mutagenicity | 0 |
| Surechembl | 1 |
| Nonbiodegradable | 2 |
| Skin sensitization | 2 |
| Acute aquatic toxicity | - |
| Toxicophores | 2 |
| Qed | 0.323 |
| Synth | 3.262 |
| Fsp3 | 0.2 |
| Mce-18 | 96 |
| Natural product-likeness | -1.644 |
| Alarm nmr | 1 |
| Bms | 1 |
| Chelating | 0 |
| Pfizer | - |
| Gsk | Rejected |
| Goldentriangle | Rejected |