| General Information | |
|---|---|
| ZINC ID | ZINC000013472872 |
| Molecular Weight (Da) | 501 |
| SMILES | Cc1c(C(=O)Nc2ccccc2)nn(-c2ccc(Cl)cc2Cl)c1-c1ccc(Br)cc1 |
| Molecular Formula | C23Br1Cl2N3O1 |
| Action | Antagonist |
| Physicochemical Details | |
|---|---|
| Molar Refractivity | 124.816 |
| HBA | 2 |
| HBD | 1 |
| Rotatable Bonds | 4 |
| Heavy Atoms | 30 |
| LogP | 7.309 |
| Activity (Ki) in nM | 6760.83 |
| Polar Surface Area (PSA) | 46.92 |
| 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 | 1.127 |
| Pharmacokinetic Properties (SwissADME) | |
|---|---|
| Number of aromatic heavy atoms | 23 |
| Fraction csp3 | 0.04 |
| Ilogp | 4.46 |
| Xlogp3 | 7.03 |
| Wlogp | 6.98 |
| Mlogp | 5.46 |
| Silicos-it log p | 6.12 |
| Consensus log p | 6.01 |
| Esol log s | -7.61 |
| Esol solubility (mg/ml) | 0.0000122 |
| Esol solubility (mol/l) | 2.43E-08 |
| Esol class | Poorly sol |
| Ali log s | -7.83 |
| Ali solubility (mg/ml) | 0.00000739 |
| Ali solubility (mol/l) | 1.47E-08 |
| Ali class | Poorly sol |
| Silicos-it logsw | -10.25 |
| Silicos-it solubility (mg/ml) | 0.00000002 |
| Silicos-it solubility (mol/l) | 5.58E-11 |
| Silicos-it class | Insoluble |
| Pgp substrate | |
| Log kp (cm/s) | -4.37 |
| Lipinski number of violations | 2 |
| Ghose number of violations | 2 |
| Veber number of violations | 0 |
| Egan number of violations | 1 |
| Muegge number of violations | 1 |
| Bioavailability score | 0.17 |
| Pains number of alerts | 0 |
| Brenk number of alerts | 0 |
| Leadlikeness number of violations | 2 |
| Synthetic accessibility | 3.15 |
| Pharmacokinetic Properties (ADMETLab) | |
|---|---|
| Logs | -7.467 |
| Logd | 4.555 |
| Logp | 6.453 |
| F (20%) | 0.001 |
| F (30%) | 0.001 |
| Mdck | 7.50E-06 |
| Ppb | 0.9966 |
| Vdss | 1.323 |
| Fu | 0.0206 |
| Cyp1a2-inh | 0.344 |
| Cyp1a2-sub | 0.182 |
| Cyp2c19-inh | 0.896 |
| Cyp2c19-sub | 0.112 |
| Cl | 2.28 |
| T12 | 0.049 |
| H-ht | 0.159 |
| Dili | 0.972 |
| Roa | 0.619 |
| Fdamdd | 0.6 |
| Skinsen | 0.123 |
| Ec | 0.003 |
| Ei | 0.236 |
| Respiratory | 0.025 |
| Bcf | 3.681 |
| Igc50 | 5.357 |
| Lc50 | 6.672 |
| Lc50dm | 6.44 |
| Nr-ar | 0.021 |
| Nr-ar-lbd | 0.034 |
| Nr-ahr | 0.956 |
| Nr-aromatase | 0.93 |
| Nr-er | 0.877 |
| Nr-er-lbd | 0.314 |
| Nr-ppar-gamma | 0.8 |
| Sr-are | 0.938 |
| Sr-atad5 | 0.742 |
| Sr-hse | 0.689 |
| Sr-mmp | 0.975 |
| Sr-p53 | 0.966 |
| Vol | 431.987 |
| Dense | 1.155 |
| Flex | 0.208 |
| Nstereo | 0 |
| Nongenotoxic carcinogenicity | 1 |
| Ld50 oral | 0 |
| Genotoxic carcinogenicity mutagenicity | 1 |
| Surechembl | 0 |
| Nonbiodegradable | 1 |
| Skin sensitization | 4 |
| Acute aquatic toxicity | 1 |
| Toxicophores | 1 |
| Qed | 0.323 |
| Synth | 2.129 |
| Fsp3 | 0.043 |
| Mce-18 | 23 |
| Natural product-likeness | -1.615 |
| Alarm nmr | 1 |
| Bms | 0 |
| Chelating | 0 |
| Pfizer | 1 |
| Gsk | Rejected |
| Goldentriangle | Accepted |