| General Information | |
|---|---|
| ZINC ID | ZINC000071319096 |
| Molecular Weight (Da) | 465 |
| SMILES | Cc1c(C(=O)NC2(C#N)CCOCC2)nn(-c2ccc(Br)cc2)c1-c1ccccc1 |
| Molecular Formula | C23Br1N4O2 |
| Action | Antagonist |
| Physicochemical Details | |
|---|---|
| Molar Refractivity | 120.987 |
| HBA | 4 |
| HBD | 1 |
| Rotatable Bonds | 4 |
| Heavy Atoms | 30 |
| LogP | 4.045 |
| Activity (Ki) in nM | 257.04 |
| Polar Surface Area (PSA) | 79.94 |
| 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 | 1.0686208 |
| Pharmacokinetic Properties (SwissADME) | |
|---|---|
| Number of aromatic heavy atoms | 17 |
| Fraction csp3 | 0.26 |
| Ilogp | 3.21 |
| Xlogp3 | 4.2 |
| Wlogp | 4.41 |
| Mlogp | 2.74 |
| Silicos-it log p | 4.32 |
| Consensus log p | 3.78 |
| Esol log s | -5.46 |
| Esol solubility (mg/ml) | 0.00161 |
| Esol solubility (mol/l) | 0.00000346 |
| Esol class | Moderately |
| Ali log s | -5.59 |
| Ali solubility (mg/ml) | 0.0012 |
| Ali solubility (mol/l) | 0.00000258 |
| Ali class | Moderately |
| Silicos-it logsw | -7.75 |
| Silicos-it solubility (mg/ml) | 0.00000835 |
| Silicos-it solubility (mol/l) | 1.79E-08 |
| Silicos-it class | Poorly soluble |
| Pgp substrate | |
| Log kp (cm/s) | -6.16 |
| 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 | 3.28 |
| Pharmacokinetic Properties (ADMETLab) | |
|---|---|
| Logs | -5.131 |
| Logd | 3.472 |
| Logp | 3.711 |
| F (20%) | 0.008 |
| F (30%) | 0.004 |
| Mdck | - |
| Ppb | 95.67% |
| Vdss | 0.807 |
| Fu | 4.29% |
| Cyp1a2-inh | 0.57 |
| Cyp1a2-sub | 0.076 |
| Cyp2c19-inh | 0.843 |
| Cyp2c19-sub | 0.069 |
| Cl | 1.164 |
| T12 | 0.11 |
| H-ht | 0.41 |
| Dili | 0.978 |
| Roa | 0.947 |
| Fdamdd | 0.536 |
| Skinsen | 0.143 |
| Ec | 0.003 |
| Ei | 0.016 |
| Respiratory | 0.826 |
| Bcf | 1.014 |
| Igc50 | 3.605 |
| Lc50 | 5.244 |
| Lc50dm | 4.882 |
| Nr-ar | 0.003 |
| Nr-ar-lbd | 0.013 |
| Nr-ahr | 0.921 |
| Nr-aromatase | 0.902 |
| Nr-er | 0.774 |
| Nr-er-lbd | 0.008 |
| Nr-ppar-gamma | 0.398 |
| Sr-are | 0.808 |
| Sr-atad5 | 0.211 |
| Sr-hse | 0.567 |
| Sr-mmp | 0.809 |
| Sr-p53 | 0.96 |
| Vol | 423.988 |
| Dense | 1.095 |
| Flex | 0.2 |
| Nstereo | 0 |
| Nongenotoxic carcinogenicity | 1 |
| Ld50 oral | 0 |
| Genotoxic carcinogenicity mutagenicity | 0 |
| Surechembl | 0 |
| Nonbiodegradable | 1 |
| Skin sensitization | 1 |
| Acute aquatic toxicity | - |
| Toxicophores | 2 |
| Qed | 0.619 |
| Synth | 2.616 |
| Fsp3 | 0.261 |
| Mce-18 | 53.931 |
| Natural product-likeness | -1.397 |
| Alarm nmr | 1 |
| Bms | 1 |
| Chelating | 0 |
| Pfizer | - |
| Gsk | Rejected |
| Goldentriangle | Accepted |