| General Information | |
|---|---|
| ZINC ID | ZINC000098084461 |
| Molecular Weight (Da) | 523 |
| SMILES | O=C(NC1CCCCC1)c1nn(-c2ccc(Cl)cc2Cl)c(-c2ccc(Br)cc2)c1CO |
| Molecular Formula | C23Br1Cl2N3O2 |
| Action | Antagonist |
| Physicochemical Details | |
|---|---|
| Molar Refractivity | 127.827 |
| HBA | 3 |
| HBD | 2 |
| Rotatable Bonds | 5 |
| Heavy Atoms | 31 |
| LogP | 6.5 |
| Activity (Ki) in nM | 6.0256 |
| Polar Surface Area (PSA) | 67.15 |
| 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 | 1.142 |
| Pharmacokinetic Properties (SwissADME) | |
|---|---|
| Number of aromatic heavy atoms | 17 |
| Fraction csp3 | 0.3 |
| Ilogp | 4.71 |
| Xlogp3 | 6.04 |
| Wlogp | 6.01 |
| Mlogp | 4.58 |
| Silicos-it log p | 5.61 |
| Consensus log p | 5.39 |
| Esol log s | -6.9 |
| Esol solubility (mg/ml) | 0.000066 |
| Esol solubility (mol/l) | 0.00000012 |
| Esol class | Poorly sol |
| Ali log s | -7.23 |
| Ali solubility (mg/ml) | 0.0000309 |
| Ali solubility (mol/l) | 0.00000005 |
| Ali class | Poorly sol |
| Silicos-it logsw | -8.59 |
| Silicos-it solubility (mg/ml) | 0.00000135 |
| Silicos-it solubility (mol/l) | 2.58E-09 |
| Silicos-it class | Poorly soluble |
| Pgp substrate | |
| Log kp (cm/s) | -5.2 |
| 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 | 3.33 |
| Pharmacokinetic Properties (ADMETLab) | |
|---|---|
| Logs | -6.77 |
| Logd | 4.282 |
| Logp | 6.042 |
| F (20%) | 0.001 |
| F (30%) | 0.001 |
| Mdck | - |
| Ppb | 98.17% |
| Vdss | 1.401 |
| Fu | 1.95% |
| Cyp1a2-inh | 0.404 |
| Cyp1a2-sub | 0.136 |
| Cyp2c19-inh | 0.897 |
| Cyp2c19-sub | 0.143 |
| Cl | 2.885 |
| T12 | 0.054 |
| H-ht | 0.262 |
| Dili | 0.95 |
| Roa | 0.909 |
| Fdamdd | 0.398 |
| Skinsen | 0.116 |
| Ec | 0.003 |
| Ei | 0.009 |
| Respiratory | 0.234 |
| Bcf | 1.622 |
| Igc50 | 5.036 |
| Lc50 | 6.219 |
| Lc50dm | 5.446 |
| Nr-ar | 0.048 |
| Nr-ar-lbd | 0.018 |
| Nr-ahr | 0.842 |
| Nr-aromatase | 0.939 |
| Nr-er | 0.706 |
| Nr-er-lbd | 0.027 |
| Nr-ppar-gamma | 0.92 |
| Sr-are | 0.855 |
| Sr-atad5 | 0.107 |
| Sr-hse | 0.761 |
| Sr-mmp | 0.952 |
| Sr-p53 | 0.965 |
| Vol | 448.687 |
| Dense | 1.161 |
| Flex | 0.25 |
| 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 | 0.421 |
| Synth | 2.413 |
| Fsp3 | 0.304 |
| Mce-18 | 55.2 |
| Natural product-likeness | -1.175 |
| Alarm nmr | 1 |
| Bms | 0 |
| Chelating | 0 |
| Pfizer | - |
| Gsk | Rejected |
| Goldentriangle | Rejected |