| General Information | |
|---|---|
| ZINC ID | ZINC000029125161 |
| Molecular Weight (Da) | 546 |
| SMILES | Cc1c(-c2nnnn2C2CCCCCC2)nn(-c2ccc(Cl)cc2Cl)c1-c1ccc(Br)cc1 |
| Molecular Formula | C24Br1Cl2N6 |
| Action | Antagonist |
| Physicochemical Details | |
|---|---|
| Molar Refractivity | 139.042 |
| HBA | 4 |
| HBD | 0 |
| Rotatable Bonds | 4 |
| Heavy Atoms | 33 |
| LogP | 8.712 |
| Activity (Ki) in nM | 16.5959 |
| Polar Surface Area (PSA) | 61.42 |
| 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 | 1.08 |
| Pharmacokinetic Properties (SwissADME) | |
|---|---|
| Number of aromatic heavy atoms | 22 |
| Fraction csp3 | 0.33 |
| Ilogp | 4.73 |
| Xlogp3 | 7.46 |
| Wlogp | 7.47 |
| Mlogp | 6.29 |
| Silicos-it log p | 5.61 |
| Consensus log p | 6.31 |
| Esol log s | -8.16 |
| Esol solubility (mg/ml) | 0.00000381 |
| Esol solubility (mol/l) | 6.98E-09 |
| Esol class | Poorly sol |
| Ali log s | -8.58 |
| Ali solubility (mg/ml) | 0.00000143 |
| Ali solubility (mol/l) | 2.62E-09 |
| Ali class | Poorly sol |
| Silicos-it logsw | -9.18 |
| Silicos-it solubility (mg/ml) | 0.00000035 |
| Silicos-it solubility (mol/l) | 6.58E-10 |
| Silicos-it class | Poorly soluble |
| Pgp substrate | |
| Log kp (cm/s) | -4.34 |
| Lipinski number of violations | 2 |
| Ghose number of violations | 3 |
| 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 | 3.66 |
| Pharmacokinetic Properties (ADMETLab) | |
|---|---|
| Logs | -7.536 |
| Logd | 4.961 |
| Logp | 7.292 |
| F (20%) | 0.003 |
| F (30%) | 0.007 |
| Mdck | - |
| Ppb | 98.54% |
| Vdss | 3.285 |
| Fu | 2.00% |
| Cyp1a2-inh | 0.172 |
| Cyp1a2-sub | 0.238 |
| Cyp2c19-inh | 0.847 |
| Cyp2c19-sub | 0.545 |
| Cl | 3.903 |
| T12 | 0.006 |
| H-ht | 0.085 |
| Dili | 0.972 |
| Roa | 0.948 |
| Fdamdd | 0.641 |
| Skinsen | 0.062 |
| Ec | 0.003 |
| Ei | 0.068 |
| Respiratory | 0.042 |
| Bcf | 3.93 |
| Igc50 | 5.532 |
| Lc50 | 7.172 |
| Lc50dm | 6 |
| Nr-ar | 0.005 |
| Nr-ar-lbd | 0.032 |
| Nr-ahr | 0.063 |
| Nr-aromatase | 0.914 |
| Nr-er | 0.832 |
| Nr-er-lbd | 0.472 |
| Nr-ppar-gamma | 0.134 |
| Sr-are | 0.916 |
| Sr-atad5 | 0.005 |
| Sr-hse | 0.018 |
| Sr-mmp | 0.955 |
| Sr-p53 | 0.514 |
| Vol | 470.2 |
| Dense | 1.157 |
| Flex | 0.138 |
| Nstereo | 0 |
| Nongenotoxic carcinogenicity | 1 |
| Ld50 oral | 0 |
| Genotoxic carcinogenicity mutagenicity | 0 |
| Surechembl | 0 |
| Nonbiodegradable | 1 |
| Skin sensitization | 0 |
| Acute aquatic toxicity | - |
| Toxicophores | 1 |
| Qed | 0.249 |
| Synth | 2.672 |
| Fsp3 | 0.333 |
| Mce-18 | 65.812 |
| Natural product-likeness | -1.73 |
| Alarm nmr | 1 |
| Bms | 0 |
| Chelating | 0 |
| Pfizer | - |
| Gsk | Rejected |
| Goldentriangle | Rejected |