| General Information | |
|---|---|
| ZINC ID | ZINC000049780319 |
| Molecular Weight (Da) | 576 |
| SMILES | O=C(NN1CCCCC1)c1nc(-c2ccc(Cl)cc2Cl)n(-c2ccc(Cl)cc2)c1I |
| Molecular Formula | C21Cl3I1N4O1 |
| Action | Inverse Agonist |
| Physicochemical Details | |
|---|---|
| Molar Refractivity | 128.692 |
| HBA | 3 |
| HBD | 1 |
| Rotatable Bonds | 4 |
| Heavy Atoms | 30 |
| LogP | 7.013 |
| Activity (Ki) in nM | 1819.701 |
| Polar Surface Area (PSA) | 50.16 |
| 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 | 0.858 |
| Pharmacokinetic Properties (SwissADME) | |
|---|---|
| Number of aromatic heavy atoms | 17 |
| Fraction csp3 | 0.24 |
| Ilogp | 4.3 |
| Xlogp3 | 6.59 |
| Wlogp | 5.85 |
| Mlogp | 5.42 |
| Silicos-it log p | 5.51 |
| Consensus log p | 5.53 |
| Esol log s | -7.65 |
| Esol solubility (mg/ml) | 0.0000129 |
| Esol solubility (mol/l) | 2.24E-08 |
| Esol class | Poorly sol |
| Ali log s | -7.44 |
| Ali solubility (mg/ml) | 0.0000208 |
| Ali solubility (mol/l) | 3.61E-08 |
| Ali class | Poorly sol |
| Silicos-it logsw | -8.7 |
| Silicos-it solubility (mg/ml) | 0.00000116 |
| Silicos-it solubility (mol/l) | 2.01E-09 |
| Silicos-it class | Poorly soluble |
| Pgp substrate | |
| Log kp (cm/s) | -5.13 |
| Lipinski number of violations | 2 |
| Ghose number of violations | 3 |
| 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 | 1 |
| Leadlikeness number of violations | 2 |
| Synthetic accessibility | 3.5 |
| Pharmacokinetic Properties (ADMETLab) | |
|---|---|
| Logs | -5.936 |
| Logd | 4.701 |
| Logp | 5.496 |
| F (20%) | 0.001 |
| F (30%) | 0.002 |
| Mdck | 5.09E-06 |
| Ppb | 0.9949 |
| Vdss | 0.265 |
| Fu | 0.0082 |
| Cyp1a2-inh | 0.461 |
| Cyp1a2-sub | 0.803 |
| Cyp2c19-inh | 0.713 |
| Cyp2c19-sub | 0.598 |
| Cl | 2.739 |
| T12 | 0.039 |
| H-ht | 0.458 |
| Dili | 0.908 |
| Roa | 0.31 |
| Fdamdd | 0.876 |
| Skinsen | 0.037 |
| Ec | 0.003 |
| Ei | 0.012 |
| Respiratory | 0.336 |
| Bcf | 3.029 |
| Igc50 | 5.158 |
| Lc50 | 6.368 |
| Lc50dm | 6.592 |
| Nr-ar | 0.02 |
| Nr-ar-lbd | 0.007 |
| Nr-ahr | 0.876 |
| Nr-aromatase | 0.925 |
| Nr-er | 0.573 |
| Nr-er-lbd | 0.012 |
| Nr-ppar-gamma | 0.708 |
| Sr-are | 0.906 |
| Sr-atad5 | 0.084 |
| Sr-hse | 0.529 |
| Sr-mmp | 0.934 |
| Sr-p53 | 0.921 |
| Vol | 437.505 |
| Dense | 1.312 |
| Flex | 0.208 |
| Nstereo | 0 |
| Nongenotoxic carcinogenicity | 2 |
| Ld50 oral | 0 |
| Genotoxic carcinogenicity mutagenicity | 1 |
| Surechembl | 0 |
| Nonbiodegradable | 1 |
| Skin sensitization | 0 |
| Acute aquatic toxicity | 1 |
| Toxicophores | 2 |
| Qed | 0.375 |
| Synth | 2.671 |
| Fsp3 | 0.238 |
| Mce-18 | 54.846 |
| Natural product-likeness | -1.366 |
| Alarm nmr | 1 |
| Bms | 0 |
| Chelating | 0 |
| Pfizer | 1 |
| Gsk | Rejected |
| Goldentriangle | Rejected |