| General Information | |
|---|---|
| ZINC ID | ZINC000049051903 |
| Molecular Weight (Da) | 474 |
| SMILES | O=C(NC1CCCCC1)N1CCN([C@H](c2ccccc2)c2ccc(Br)cc2F)CC1 |
| Molecular Formula | C24Br1F1N3O1 |
| Action | Inverse Agonist |
| Physicochemical Details | |
|---|---|
| Molar Refractivity | 122.029 |
| HBA | 1 |
| HBD | 1 |
| Rotatable Bonds | 5 |
| Heavy Atoms | 30 |
| LogP | 6.26 |
| Activity (Ki) in nM | 1.8197 |
| Polar Surface Area (PSA) | 35.58 |
| 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 | 0.978 |
| Pharmacokinetic Properties (SwissADME) | |
|---|---|
| Number of aromatic heavy atoms | 12 |
| Fraction csp3 | 0.46 |
| Ilogp | 4.46 |
| Xlogp3 | 5.15 |
| Wlogp | 4.67 |
| Mlogp | 4.69 |
| Silicos-it log p | 4.48 |
| Consensus log p | 4.69 |
| Esol log s | -5.93 |
| Esol solubility (mg/ml) | 0.000563 |
| Esol solubility (mol/l) | 0.00000119 |
| Esol class | Moderately |
| Ali log s | -5.64 |
| Ali solubility (mg/ml) | 0.00108 |
| Ali solubility (mol/l) | 0.00000228 |
| Ali class | Moderately |
| Silicos-it logsw | -7.16 |
| Silicos-it solubility (mg/ml) | 0.0000327 |
| Silicos-it solubility (mol/l) | 6.89E-08 |
| Silicos-it class | Poorly soluble |
| Pgp substrate | |
| Log kp (cm/s) | -5.54 |
| 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 | 3.68 |
| Pharmacokinetic Properties (ADMETLab) | |
|---|---|
| Logs | -5.166 |
| Logd | 4.441 |
| Logp | 5.222 |
| F (20%) | 0.002 |
| F (30%) | 0.014 |
| Mdck | - |
| Ppb | 96.50% |
| Vdss | 1.838 |
| Fu | 1.00% |
| Cyp1a2-inh | 0.148 |
| Cyp1a2-sub | 0.599 |
| Cyp2c19-inh | 0.896 |
| Cyp2c19-sub | 0.882 |
| Cl | 3 |
| T12 | 0.043 |
| H-ht | 0.882 |
| Dili | 0.262 |
| Roa | 0.14 |
| Fdamdd | 0.889 |
| Skinsen | 0.077 |
| Ec | 0.003 |
| Ei | 0.008 |
| Respiratory | 0.865 |
| Bcf | 0.778 |
| Igc50 | 4.491 |
| Lc50 | 5.966 |
| Lc50dm | 4.556 |
| Nr-ar | 0.258 |
| Nr-ar-lbd | 0.002 |
| Nr-ahr | 0.698 |
| Nr-aromatase | 0.015 |
| Nr-er | 0.287 |
| Nr-er-lbd | 0.004 |
| Nr-ppar-gamma | 0.008 |
| Sr-are | 0.498 |
| Sr-atad5 | 0.004 |
| Sr-hse | 0.069 |
| Sr-mmp | 0.681 |
| Sr-p53 | 0.592 |
| Vol | 438.111 |
| Dense | 1.08 |
| Flex | 0.24 |
| Nstereo | 1 |
| Nongenotoxic carcinogenicity | 0 |
| Ld50 oral | 0 |
| Genotoxic carcinogenicity mutagenicity | 0 |
| Surechembl | 0 |
| Nonbiodegradable | 1 |
| Skin sensitization | 0 |
| Acute aquatic toxicity | - |
| Toxicophores | 0 |
| Qed | 0.65 |
| Synth | 2.669 |
| Fsp3 | 0.458 |
| Mce-18 | 75 |
| Natural product-likeness | -1.507 |
| Alarm nmr | 1 |
| Bms | 0 |
| Chelating | 0 |
| Pfizer | - |
| Gsk | Rejected |
| Goldentriangle | Accepted |