| General Information | |
|---|---|
| ZINC ID | ZINC000044387869 |
| Molecular Weight (Da) | 541 |
| SMILES | O=C(NN1CCCCC1)c1cnn(-c2ccc(Cl)cc2Cl)c1-c1ccc(I)cc1 |
| Molecular Formula | C21Cl2I1N4O1 |
| Action | Antagonist |
| Physicochemical Details | |
|---|---|
| Molar Refractivity | 125.891 |
| HBA | 3 |
| HBD | 1 |
| Rotatable Bonds | 4 |
| Heavy Atoms | 29 |
| LogP | 5.681 |
| Activity (Ki) in nM | 1905.461 |
| 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 | 0 |
| Glucocorticoid receptor binding | + |
| Thyroid receptor binding | + |
| Androgen receptor binding | + |
| Plasma protein binding | 0.93364518 |
| Pharmacokinetic Properties (SwissADME) | |
|---|---|
| Number of aromatic heavy atoms | 17 |
| Fraction csp3 | 0.24 |
| Ilogp | 3.8 |
| Xlogp3 | 5.81 |
| Wlogp | 5.2 |
| Mlogp | 5.08 |
| Silicos-it log p | 4.87 |
| Consensus log p | 4.95 |
| Esol log s | -6.96 |
| Esol solubility (mg/ml) | 0.0000594 |
| Esol solubility (mol/l) | 0.00000011 |
| Esol class | Poorly sol |
| Ali log s | -6.63 |
| Ali solubility (mg/ml) | 0.000126 |
| Ali solubility (mol/l) | 0.00000023 |
| Ali class | Poorly sol |
| Silicos-it logsw | -8.12 |
| Silicos-it solubility (mg/ml) | 0.00000407 |
| Silicos-it solubility (mol/l) | 7.52E-09 |
| Silicos-it class | Poorly soluble |
| Pgp substrate | |
| Log kp (cm/s) | -5.48 |
| 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 | 1 |
| Leadlikeness number of violations | 2 |
| Synthetic accessibility | 3.25 |
| Pharmacokinetic Properties (ADMETLab) | |
|---|---|
| Logs | -5.726 |
| Logd | 4.153 |
| Logp | 5.366 |
| F (20%) | 0.001 |
| F (30%) | 0.002 |
| Mdck | 8.18E-06 |
| Ppb | 0.9933 |
| Vdss | 1.285 |
| Fu | 0.0079 |
| Cyp1a2-inh | 0.219 |
| Cyp1a2-sub | 0.772 |
| Cyp2c19-inh | 0.867 |
| Cyp2c19-sub | 0.657 |
| Cl | 3.025 |
| T12 | 0.022 |
| H-ht | 0.733 |
| Dili | 0.967 |
| Roa | 0.35 |
| Fdamdd | 0.283 |
| Skinsen | 0.092 |
| Ec | 0.003 |
| Ei | 0.01 |
| Respiratory | 0.417 |
| Bcf | 2.757 |
| Igc50 | 5.141 |
| Lc50 | 6.374 |
| Lc50dm | 5.992 |
| Nr-ar | 0.019 |
| Nr-ar-lbd | 0.005 |
| Nr-ahr | 0.864 |
| Nr-aromatase | 0.963 |
| Nr-er | 0.724 |
| Nr-er-lbd | 0.041 |
| Nr-ppar-gamma | 0.733 |
| Sr-are | 0.912 |
| Sr-atad5 | 0.243 |
| Sr-hse | 0.686 |
| Sr-mmp | 0.942 |
| Sr-p53 | 0.894 |
| Vol | 422.294 |
| Dense | 1.279 |
| 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 | 1 |
| Qed | 0.439 |
| Synth | 2.549 |
| Fsp3 | 0.238 |
| Mce-18 | 52.462 |
| Natural product-likeness | -1.796 |
| Alarm nmr | 1 |
| Bms | 0 |
| Chelating | 0 |
| Pfizer | 1 |
| Gsk | Rejected |
| Goldentriangle | Rejected |