| General Information | |
|---|---|
| ZINC ID | ZINC000071316670 |
| Molecular Weight (Da) | 442 |
| SMILES | COc1ccc(Br)cc1Cn1c(C(=O)NCCCO)cc2cc(C#N)ccc21 |
| Molecular Formula | C21Br1N3O3 |
| Action | Antagonist |
| Physicochemical Details | |
|---|---|
| Molar Refractivity | 108.622 |
| HBA | 4 |
| HBD | 2 |
| Rotatable Bonds | 7 |
| Heavy Atoms | 28 |
| LogP | 3.456 |
| Activity (Ki) in nM | 9.3325 |
| Polar Surface Area (PSA) | 87.28 |
| 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 | 0.802 |
| Pharmacokinetic Properties (SwissADME) | |
|---|---|
| Number of aromatic heavy atoms | 15 |
| Fraction csp3 | 0.24 |
| Ilogp | 3.16 |
| Xlogp3 | 3.26 |
| Wlogp | 3.44 |
| Mlogp | 1.81 |
| Silicos-it log p | 3.94 |
| Consensus log p | 3.12 |
| Esol log s | -4.5 |
| Esol solubility (mg/ml) | 0.0138 |
| Esol solubility (mol/l) | 0.0000313 |
| Esol class | Moderately |
| Ali log s | -4.77 |
| Ali solubility (mg/ml) | 0.00756 |
| Ali solubility (mol/l) | 0.0000171 |
| Ali class | Moderately |
| Silicos-it logsw | -6.97 |
| Silicos-it solubility (mg/ml) | 0.0000475 |
| Silicos-it solubility (mol/l) | 0.0000001 |
| Silicos-it class | Poorly soluble |
| Pgp substrate | |
| Log kp (cm/s) | -6.68 |
| 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 | 2.8 |
| Pharmacokinetic Properties (ADMETLab) | |
|---|---|
| Logs | -5.16 |
| Logd | 3.122 |
| Logp | 3.24 |
| F (20%) | 0.004 |
| F (30%) | 0.007 |
| Mdck | - |
| Ppb | 95.43% |
| Vdss | 0.616 |
| Fu | 4.55% |
| Cyp1a2-inh | 0.887 |
| Cyp1a2-sub | 0.173 |
| Cyp2c19-inh | 0.838 |
| Cyp2c19-sub | 0.092 |
| Cl | 7.155 |
| T12 | 0.439 |
| H-ht | 0.417 |
| Dili | 0.42 |
| Roa | 0.091 |
| Fdamdd | 0.929 |
| Skinsen | 0.084 |
| Ec | 0.003 |
| Ei | 0.018 |
| Respiratory | 0.053 |
| Bcf | 0.601 |
| Igc50 | 3.988 |
| Lc50 | 5.172 |
| Lc50dm | 5.464 |
| Nr-ar | 0.044 |
| Nr-ar-lbd | 0.004 |
| Nr-ahr | 0.882 |
| Nr-aromatase | 0.807 |
| Nr-er | 0.2 |
| Nr-er-lbd | 0.007 |
| Nr-ppar-gamma | 0.022 |
| Sr-are | 0.174 |
| Sr-atad5 | 0.029 |
| Sr-hse | 0.037 |
| Sr-mmp | 0.241 |
| Sr-p53 | 0.743 |
| Vol | 398.383 |
| Dense | 1.107 |
| Flex | 0.444 |
| Nstereo | 0 |
| Nongenotoxic carcinogenicity | 1 |
| Ld50 oral | 0 |
| Genotoxic carcinogenicity mutagenicity | 0 |
| Surechembl | 0 |
| Nonbiodegradable | 0 |
| Skin sensitization | 0 |
| Acute aquatic toxicity | - |
| Toxicophores | 3 |
| Qed | 0.549 |
| Synth | 2.388 |
| Fsp3 | 0.238 |
| Mce-18 | 18 |
| Natural product-likeness | -1.467 |
| Alarm nmr | 2 |
| Bms | 0 |
| Chelating | 0 |
| Pfizer | - |
| Gsk | Rejected |
| Goldentriangle | Accepted |