| General Information | |
|---|---|
| ZINC ID | ZINC000012311686 |
| Molecular Weight (Da) | 469 |
| SMILES | CCOC(=O)CN1[C@@H](c2ccccc2)c2cc(Br)ccc2N[C@H]1c1ccc(F)cc1 |
| Molecular Formula | C24Br1F1N2O2 |
| Action | Antagonist |
| Physicochemical Details | |
|---|---|
| Molar Refractivity | 119.899 |
| HBA | 2 |
| HBD | 1 |
| Rotatable Bonds | 6 |
| Heavy Atoms | 30 |
| LogP | 5.936 |
| Activity (Ki) in nM | 275.423 |
| Polar Surface Area (PSA) | 41.57 |
| 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 | 1.06066763 |
| Pharmacokinetic Properties (SwissADME) | |
|---|---|
| Number of aromatic heavy atoms | 18 |
| Fraction csp3 | 0.21 |
| Ilogp | 4.07 |
| Xlogp3 | 5.92 |
| Wlogp | 4.49 |
| Mlogp | 5 |
| Silicos-it log p | 4.94 |
| Consensus log p | 4.88 |
| Esol log s | -6.53 |
| Esol solubility (mg/ml) | 0.000139 |
| Esol solubility (mol/l) | 0.00000029 |
| Esol class | Poorly sol |
| Ali log s | -6.57 |
| Ali solubility (mg/ml) | 0.000127 |
| Ali solubility (mol/l) | 0.00000027 |
| Ali class | Poorly sol |
| Silicos-it logsw | -8.78 |
| Silicos-it solubility (mg/ml) | 0.00000077 |
| Silicos-it solubility (mol/l) | 1.65E-09 |
| Silicos-it class | Poorly soluble |
| Pgp substrate | |
| Log kp (cm/s) | -4.96 |
| Lipinski number of violations | 1 |
| Ghose number of violations | 0 |
| 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 | 0 |
| Leadlikeness number of violations | 2 |
| Synthetic accessibility | 4.02 |
| Pharmacokinetic Properties (ADMETLab) | |
|---|---|
| Logs | -5.811 |
| Logd | 4.396 |
| Logp | 5.048 |
| F (20%) | 0.007 |
| F (30%) | 0.923 |
| Mdck | - |
| Ppb | 97.68% |
| Vdss | 1.706 |
| Fu | 1.14% |
| Cyp1a2-inh | 0.815 |
| Cyp1a2-sub | 0.645 |
| Cyp2c19-inh | 0.931 |
| Cyp2c19-sub | 0.066 |
| Cl | 3.642 |
| T12 | 0.029 |
| H-ht | 0.423 |
| Dili | 0.97 |
| Roa | 0.053 |
| Fdamdd | 0.987 |
| Skinsen | 0.056 |
| Ec | 0.004 |
| Ei | 0.074 |
| Respiratory | 0.395 |
| Bcf | 2.376 |
| Igc50 | 5.127 |
| Lc50 | 6.603 |
| Lc50dm | 6.464 |
| Nr-ar | 0.001 |
| Nr-ar-lbd | 0.002 |
| Nr-ahr | 0.313 |
| Nr-aromatase | 0.023 |
| Nr-er | 0.359 |
| Nr-er-lbd | 0.021 |
| Nr-ppar-gamma | 0.006 |
| Sr-are | 0.192 |
| Sr-atad5 | 0.001 |
| Sr-hse | 0.007 |
| Sr-mmp | 0.708 |
| Sr-p53 | 0.024 |
| Vol | 427.995 |
| Dense | 1.094 |
| Flex | 0.25 |
| Nstereo | 2 |
| Nongenotoxic carcinogenicity | 1 |
| Ld50 oral | 0 |
| Genotoxic carcinogenicity mutagenicity | 1 |
| Surechembl | 0 |
| Nonbiodegradable | 1 |
| Skin sensitization | 3 |
| Acute aquatic toxicity | - |
| Toxicophores | 1 |
| Qed | 0.49 |
| Synth | 3.104 |
| Fsp3 | 0.208 |
| Mce-18 | 69.034 |
| Natural product-likeness | -1.008 |
| Alarm nmr | 1 |
| Bms | 0 |
| Chelating | 0 |
| Pfizer | - |
| Gsk | Rejected |
| Goldentriangle | Accepted |