| General Information | |
|---|---|
| ZINC ID | ZINC000040918385 |
| Molecular Weight (Da) | 408 |
| SMILES | O=C(NCCCc1ccccc1)[C@@H](c1ccccc1)c1ccc(Br)cc1 |
| Molecular Formula | C23Br1N1O1 |
| Action | Inverse Agonist |
| Physicochemical Details | |
|---|---|
| Molar Refractivity | 110.345 |
| HBA | 1 |
| HBD | 1 |
| Rotatable Bonds | 7 |
| Heavy Atoms | 26 |
| LogP | 5.677 |
| Activity (Ki) in nM | 1905.46 |
| 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 | 1.09870898 |
| Pharmacokinetic Properties (SwissADME) | |
|---|---|
| Number of aromatic heavy atoms | 18 |
| Fraction csp3 | 0.17 |
| Ilogp | 3.73 |
| Xlogp3 | 5.84 |
| Wlogp | 5.33 |
| Mlogp | 5.2 |
| Silicos-it log p | 6.11 |
| Consensus log p | 5.24 |
| Esol log s | -6.04 |
| Esol solubility (mg/ml) | 0.000377 |
| Esol solubility (mol/l) | 0.00000092 |
| Esol class | Poorly sol |
| Ali log s | -6.22 |
| Ali solubility (mg/ml) | 0.000245 |
| Ali solubility (mol/l) | 0.00000059 |
| Ali class | Poorly sol |
| Silicos-it logsw | -9.46 |
| Silicos-it solubility (mg/ml) | 0.00000014 |
| Silicos-it solubility (mol/l) | 3.46E-10 |
| Silicos-it class | Poorly soluble |
| Pgp substrate | |
| Log kp (cm/s) | -4.64 |
| 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 | 3 |
| Synthetic accessibility | 2.82 |
| Pharmacokinetic Properties (ADMETLab) | |
|---|---|
| Logs | -4.822 |
| Logd | 4.408 |
| Logp | 5.443 |
| F (20%) | 0.391 |
| F (30%) | 0.003 |
| Mdck | - |
| Ppb | 98.01% |
| Vdss | 2.128 |
| Fu | 0.56% |
| Cyp1a2-inh | 0.365 |
| Cyp1a2-sub | 0.652 |
| Cyp2c19-inh | 0.956 |
| Cyp2c19-sub | 0.583 |
| Cl | 2.154 |
| T12 | 0.063 |
| H-ht | 0.185 |
| Dili | 0.121 |
| Roa | 0.058 |
| Fdamdd | 0.192 |
| Skinsen | 0.091 |
| Ec | 0.003 |
| Ei | 0.016 |
| Respiratory | 0.056 |
| Bcf | 2.096 |
| Igc50 | 4.837 |
| Lc50 | 6.294 |
| Lc50dm | 6.563 |
| Nr-ar | 0.006 |
| Nr-ar-lbd | 0.003 |
| Nr-ahr | 0.048 |
| Nr-aromatase | 0.056 |
| Nr-er | 0.435 |
| Nr-er-lbd | 0.007 |
| Nr-ppar-gamma | 0.821 |
| Sr-are | 0.046 |
| Sr-atad5 | 0.006 |
| Sr-hse | 0.041 |
| Sr-mmp | 0.886 |
| Sr-p53 | 0.196 |
| Vol | 393.401 |
| Dense | 1.035 |
| Flex | 0.421 |
| 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 | 0.526 |
| Synth | 2.241 |
| Fsp3 | 0.174 |
| Mce-18 | 30 |
| Natural product-likeness | -0.73 |
| Alarm nmr | 1 |
| Bms | 0 |
| Chelating | 0 |
| Pfizer | - |
| Gsk | Rejected |
| Goldentriangle | Accepted |