| General Information | |
|---|---|
| ZINC ID | ZINC000029054575 |
| Molecular Weight (Da) | 466 |
| SMILES | O=C(c1cc2c(cc1Br)OC(c1ccccc1)(c1ccccc1)O2)N1CCOCC1 |
| Molecular Formula | C24Br1N1O4 |
| Action | Inverse Agonist |
| Physicochemical Details | |
|---|---|
| Molar Refractivity | 116.157 |
| HBA | 4 |
| HBD | 0 |
| Rotatable Bonds | 3 |
| Heavy Atoms | 30 |
| LogP | 4.811 |
| Activity (Ki) in nM | 870.964 |
| Polar Surface Area (PSA) | 48 |
| 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 | 1.10677039 |
| Pharmacokinetic Properties (SwissADME) | |
|---|---|
| Number of aromatic heavy atoms | 18 |
| Fraction csp3 | 0.21 |
| Ilogp | 3.92 |
| Xlogp3 | 4.52 |
| Wlogp | 4.1 |
| Mlogp | 3.66 |
| Silicos-it log p | 4.96 |
| Consensus log p | 4.23 |
| Esol log s | -5.76 |
| Esol solubility (mg/ml) | 0.000813 |
| Esol solubility (mol/l) | 0.00000174 |
| Esol class | Moderately |
| Ali log s | -5.25 |
| Ali solubility (mg/ml) | 0.00262 |
| Ali solubility (mol/l) | 0.00000563 |
| Ali class | Moderately |
| Silicos-it logsw | -8.02 |
| Silicos-it solubility (mg/ml) | 0.00000447 |
| Silicos-it solubility (mol/l) | 9.59E-09 |
| Silicos-it class | Poorly soluble |
| Pgp substrate | |
| Log kp (cm/s) | -5.94 |
| Lipinski number of violations | 0 |
| Ghose number of violations | 0 |
| 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 | 2 |
| Synthetic accessibility | 3.22 |
| Pharmacokinetic Properties (ADMETLab) | |
|---|---|
| Logs | -4.007 |
| Logd | 3.009 |
| Logp | 3.356 |
| F (20%) | 0.005 |
| F (30%) | 0.008 |
| Mdck | - |
| Ppb | 97.48% |
| Vdss | 1.08 |
| Fu | 1.58% |
| Cyp1a2-inh | 0.119 |
| Cyp1a2-sub | 0.071 |
| Cyp2c19-inh | 0.852 |
| Cyp2c19-sub | 0.317 |
| Cl | 2.533 |
| T12 | 0.384 |
| H-ht | 0.532 |
| Dili | 0.977 |
| Roa | 0.43 |
| Fdamdd | 0.077 |
| Skinsen | 0.081 |
| Ec | 0.003 |
| Ei | 0.024 |
| Respiratory | 0.02 |
| Bcf | 1.082 |
| Igc50 | 4.157 |
| Lc50 | 6.413 |
| Lc50dm | 5.634 |
| Nr-ar | 0.003 |
| Nr-ar-lbd | 0.045 |
| Nr-ahr | 0.852 |
| Nr-aromatase | 0.341 |
| Nr-er | 0.592 |
| Nr-er-lbd | 0.189 |
| Nr-ppar-gamma | 0.004 |
| Sr-are | 0.292 |
| Sr-atad5 | 0.017 |
| Sr-hse | 0.003 |
| Sr-mmp | 0.621 |
| Sr-p53 | 0.666 |
| Vol | 419.955 |
| Dense | 1.107 |
| Flex | 0.138 |
| Nstereo | 0 |
| Nongenotoxic carcinogenicity | 1 |
| Ld50 oral | 0 |
| Genotoxic carcinogenicity mutagenicity | 0 |
| Surechembl | 0 |
| Nonbiodegradable | 1 |
| Skin sensitization | 2 |
| Acute aquatic toxicity | - |
| Toxicophores | 0 |
| Qed | 0.567 |
| Synth | 2.495 |
| Fsp3 | 0.208 |
| Mce-18 | 60.966 |
| Natural product-likeness | -0.648 |
| Alarm nmr | 1 |
| Bms | 0 |
| Chelating | 0 |
| Pfizer | - |
| Gsk | Rejected |
| Goldentriangle | Accepted |