| General Information | |
|---|---|
| ZINC ID | ZINC000040406238 |
| Molecular Weight (Da) | 484 |
| SMILES | O=C(NCCC(c1ccccc1)c1ccccc1)[C@H](c1ccccc1)c1ccc(Br)cc1 |
| Molecular Formula | C29Br1N1O1 |
| Action | Inverse Agonist |
| Physicochemical Details | |
|---|---|
| Molar Refractivity | 134.989 |
| HBA | 1 |
| HBD | 1 |
| Rotatable Bonds | 8 |
| Heavy Atoms | 32 |
| LogP | 6.961 |
| Activity (Ki) in nM | 218.776 |
| Polar Surface Area (PSA) | 29.1 |
| 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 | 1.16868186 |
| Pharmacokinetic Properties (SwissADME) | |
|---|---|
| Number of aromatic heavy atoms | 24 |
| Fraction csp3 | 0.14 |
| Ilogp | 3.93 |
| Xlogp3 | 7.29 |
| Wlogp | 6.92 |
| Mlogp | 6.18 |
| Silicos-it log p | 7.41 |
| Consensus log p | 6.35 |
| Esol log s | -7.4 |
| Esol solubility (mg/ml) | 0.0000194 |
| Esol solubility (mol/l) | 4.01E-08 |
| Esol class | Poorly sol |
| Ali log s | -7.73 |
| Ali solubility (mg/ml) | 0.00000908 |
| Ali solubility (mol/l) | 1.87E-08 |
| Ali class | Poorly sol |
| Silicos-it logsw | -11.54 |
| Silicos-it solubility (mg/ml) | 1.38E-09 |
| Silicos-it solubility (mol/l) | 2.85E-12 |
| Silicos-it class | Insoluble |
| Pgp substrate | |
| Log kp (cm/s) | -4.08 |
| Lipinski number of violations | 1 |
| Ghose number of violations | 3 |
| Veber number of violations | 0 |
| Egan number of violations | 1 |
| Muegge number of violations | 1 |
| Bioavailability score | 0.55 |
| Pains number of alerts | 0 |
| Brenk number of alerts | 0 |
| Leadlikeness number of violations | 3 |
| Synthetic accessibility | 3.2 |
| Pharmacokinetic Properties (ADMETLab) | |
|---|---|
| Logs | -5.403 |
| Logd | 4.67 |
| Logp | 6.783 |
| F (20%) | 0.933 |
| F (30%) | 0.001 |
| Mdck | - |
| Ppb | 99.23% |
| Vdss | 1.754 |
| Fu | 0.38% |
| Cyp1a2-inh | 0.093 |
| Cyp1a2-sub | 0.692 |
| Cyp2c19-inh | 0.888 |
| Cyp2c19-sub | 0.825 |
| Cl | 2.332 |
| T12 | 0.012 |
| H-ht | 0.328 |
| Dili | 0.342 |
| Roa | 0.414 |
| Fdamdd | 0.864 |
| Skinsen | 0.037 |
| Ec | 0.003 |
| Ei | 0.01 |
| Respiratory | 0.048 |
| Bcf | 2.784 |
| Igc50 | 5.067 |
| Lc50 | 6.675 |
| Lc50dm | 6.983 |
| Nr-ar | 0.007 |
| Nr-ar-lbd | 0.005 |
| Nr-ahr | 0.024 |
| Nr-aromatase | 0.032 |
| Nr-er | 0.496 |
| Nr-er-lbd | 0.016 |
| Nr-ppar-gamma | 0.823 |
| Sr-are | 0.06 |
| Sr-atad5 | 0.005 |
| Sr-hse | 0.026 |
| Sr-mmp | 0.921 |
| Sr-p53 | 0.228 |
| Vol | 480.711 |
| Dense | 1.005 |
| Flex | 0.36 |
| Nstereo | 1 |
| Nongenotoxic carcinogenicity | 1 |
| Ld50 oral | 0 |
| Genotoxic carcinogenicity mutagenicity | 0 |
| Surechembl | 0 |
| Nonbiodegradable | 0 |
| Skin sensitization | 0 |
| Acute aquatic toxicity | - |
| Toxicophores | 0 |
| Qed | 0.289 |
| Synth | 2.475 |
| Fsp3 | 0.138 |
| Mce-18 | 40 |
| Natural product-likeness | -0.591 |
| Alarm nmr | 1 |
| Bms | 0 |
| Chelating | 0 |
| Pfizer | - |
| Gsk | Rejected |
| Goldentriangle | Accepted |