| General Information | |
|---|---|
| ZINC ID | ZINC000103266713 |
| Molecular Weight (Da) | 369 |
| SMILES | CCCCOc1ncc(Br)cc1C(=O)NC1CCCCCC1 |
| Molecular Formula | C17Br1N2O2 |
| Action | Antagonist |
| Physicochemical Details | |
|---|---|
| Molar Refractivity | 91.266 |
| HBA | 3 |
| HBD | 1 |
| Rotatable Bonds | 6 |
| Heavy Atoms | 22 |
| LogP | 4.804 |
| Activity (Ki) in nM | 398.107 |
| Polar Surface Area (PSA) | 51.22 |
| 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 | 0.9244219 |
| Pharmacokinetic Properties (SwissADME) | |
|---|---|
| Number of aromatic heavy atoms | 6 |
| Fraction csp3 | 0.65 |
| Ilogp | 3.95 |
| Xlogp3 | 4.73 |
| Wlogp | 4.48 |
| Mlogp | 3.18 |
| Silicos-it log p | 4.22 |
| Consensus log p | 4.11 |
| Esol log s | -4.85 |
| Esol solubility (mg/ml) | 5.22E-03 |
| Esol solubility (mol/l) | 1.41E-05 |
| Esol class | Moderately |
| Ali log s | -5.54 |
| Ali solubility (mg/ml) | 1.08E-03 |
| Ali solubility (mol/l) | 2.92E-06 |
| Ali class | Moderately |
| Silicos-it logsw | -5.88 |
| Silicos-it solubility (mg/ml) | 4.85E-04 |
| Silicos-it solubility (mol/l) | 1.31E-06 |
| Silicos-it class | Moderately soluble |
| Pgp substrate | |
| Log kp (cm/s) | -5.19 |
| 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 | 2.83 |
| Pharmacokinetic Properties (ADMETLab) | |
|---|---|
| Logs | -5.858 |
| Logd | 3.951 |
| Logp | 5.44 |
| F (20%) | 0.003 |
| F (30%) | 0.012 |
| Mdck | 2.20E-05 |
| Ppb | 0.9722 |
| Vdss | 0.846 |
| Fu | 0.0192 |
| Cyp1a2-inh | 0.881 |
| Cyp1a2-sub | 0.209 |
| Cyp2c19-inh | 0.868 |
| Cyp2c19-sub | 0.383 |
| Cl | 2.193 |
| T12 | 0.046 |
| H-ht | 0.199 |
| Dili | 0.695 |
| Roa | 0.477 |
| Fdamdd | 0.416 |
| Skinsen | 0.38 |
| Ec | 0.003 |
| Ei | 0.022 |
| Respiratory | 0.387 |
| Bcf | 1.052 |
| Igc50 | 4.541 |
| Lc50 | 5.397 |
| Lc50dm | 5.14 |
| Nr-ar | 0.338 |
| Nr-ar-lbd | 0.003 |
| Nr-ahr | 0.585 |
| Nr-aromatase | 0.632 |
| Nr-er | 0.241 |
| Nr-er-lbd | 0.004 |
| Nr-ppar-gamma | 0.328 |
| Sr-are | 0.258 |
| Sr-atad5 | 0.035 |
| Sr-hse | 0.332 |
| Sr-mmp | 0.674 |
| Sr-p53 | 0.369 |
| Vol | 333.787 |
| Dense | 1.103 |
| Flex | 14 |
| Nstereo | 0.5 |
| Nongenotoxic carcinogenicity | 0 |
| Ld50 oral | 0 |
| Genotoxic carcinogenicity mutagenicity | 0 |
| Surechembl | 0 |
| Nonbiodegradable | 0 |
| Skin sensitization | 1 |
| Acute aquatic toxicity | 0 |
| Toxicophores | 1 |
| Qed | 0 |
| Synth | 0.594 |
| Fsp3 | 2.14 |
| Mce-18 | 0.647 |
| Natural product-likeness | 27.5 |
| Alarm nmr | -1.306 |
| Bms | 2 |
| Chelating | 0 |
| Pfizer | 0 |
| Gsk | Rejected |
| Goldentriangle | Rejected |