| General Information | |
|---|---|
| ZINC ID | ZINC000006718512 |
| Molecular Weight (Da) | 519 |
| SMILES | N#Cc1c(C(=O)NN2CCCCC2)nn(-c2ccc(Cl)cc2Cl)c1-c1ccc(Br)cc1 |
| Molecular Formula | C22Br1Cl2N5O1 |
| Action | Antagonist |
| Physicochemical Details | |
|---|---|
| Molar Refractivity | 126.471 |
| HBA | 4 |
| HBD | 1 |
| Rotatable Bonds | 5 |
| Heavy Atoms | 31 |
| LogP | 6.158 |
| Activity (Ki) in nM | 14.1254 |
| Polar Surface Area (PSA) | 73.95 |
| 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 | 1.008 |
| Pharmacokinetic Properties (SwissADME) | |
|---|---|
| Number of aromatic heavy atoms | 17 |
| Fraction csp3 | 0.23 |
| Ilogp | 3.75 |
| Xlogp3 | 5.91 |
| Wlogp | 5.23 |
| Mlogp | 4.3 |
| Silicos-it log p | 4.62 |
| Consensus log p | 4.76 |
| Esol log s | -6.86 |
| Esol solubility (mg/ml) | 0.000072 |
| Esol solubility (mol/l) | 0.00000013 |
| Esol class | Poorly sol |
| Ali log s | -7.24 |
| Ali solubility (mg/ml) | 0.0000301 |
| Ali solubility (mol/l) | 5.79E-08 |
| Ali class | Poorly sol |
| Silicos-it logsw | -8.14 |
| Silicos-it solubility (mg/ml) | 0.00000377 |
| Silicos-it solubility (mol/l) | 7.26E-09 |
| Silicos-it class | Poorly soluble |
| Pgp substrate | |
| Log kp (cm/s) | -5.27 |
| Lipinski number of violations | 2 |
| Ghose number of violations | 1 |
| Veber number of violations | 0 |
| Egan number of violations | 0 |
| 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 | 3.41 |
| Pharmacokinetic Properties (ADMETLab) | |
|---|---|
| Logs | -6.269 |
| Logd | 3.989 |
| Logp | 5.037 |
| F (20%) | 0.001 |
| F (30%) | 0.001 |
| Mdck | - |
| Ppb | 99.43% |
| Vdss | 0.437 |
| Fu | 1.75% |
| Cyp1a2-inh | 0.171 |
| Cyp1a2-sub | 0.3 |
| Cyp2c19-inh | 0.884 |
| Cyp2c19-sub | 0.535 |
| Cl | 5.704 |
| T12 | 0.028 |
| H-ht | 0.885 |
| Dili | 0.979 |
| Roa | 0.734 |
| Fdamdd | 0.867 |
| Skinsen | 0.129 |
| Ec | 0.003 |
| Ei | 0.012 |
| Respiratory | 0.48 |
| Bcf | 1.835 |
| Igc50 | 4.827 |
| Lc50 | 6.321 |
| Lc50dm | 6.256 |
| Nr-ar | 0.015 |
| Nr-ar-lbd | 0.129 |
| Nr-ahr | 0.928 |
| Nr-aromatase | 0.915 |
| Nr-er | 0.527 |
| Nr-er-lbd | 0.042 |
| Nr-ppar-gamma | 0.878 |
| Sr-are | 0.868 |
| Sr-atad5 | 0.124 |
| Sr-hse | 0.86 |
| Sr-mmp | 0.95 |
| Sr-p53 | 0.969 |
| Vol | 439.321 |
| Dense | 1.177 |
| Flex | 0.2 |
| Nstereo | 0 |
| Nongenotoxic carcinogenicity | 2 |
| Ld50 oral | 0 |
| Genotoxic carcinogenicity mutagenicity | 1 |
| Surechembl | 0 |
| Nonbiodegradable | 1 |
| Skin sensitization | 0 |
| Acute aquatic toxicity | - |
| Toxicophores | 2 |
| Qed | 0.487 |
| Synth | 2.632 |
| Fsp3 | 0.227 |
| Mce-18 | 54.519 |
| Natural product-likeness | -1.645 |
| Alarm nmr | 1 |
| Bms | 0 |
| Chelating | 0 |
| Pfizer | - |
| Gsk | Rejected |
| Goldentriangle | Rejected |