| General Information | |
|---|---|
| ZINC ID | ZINC000044430447 |
| Molecular Weight (Da) | 536 |
| SMILES | O=C(NC12CC3CC(CC(C3)C1)C2)n1nc(-c2ccc(Cl)cc2Cl)c(-c2ccc(Cl)cc2Cl)n1 |
| Molecular Formula | C25Cl4N4O1 |
| Action | Antagonist |
| Physicochemical Details | |
|---|---|
| Molar Refractivity | 136.177 |
| HBA | 3 |
| HBD | 1 |
| Rotatable Bonds | 4 |
| Heavy Atoms | 34 |
| LogP | 8.499 |
| Activity (Ki) in nM | 4466.84 |
| Polar Surface Area (PSA) | 59.81 |
| 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 | 0.87447482 |
| Pharmacokinetic Properties (SwissADME) | |
|---|---|
| Number of aromatic heavy atoms | 17 |
| Fraction csp3 | 0.4 |
| Ilogp | 4.61 |
| Xlogp3 | 8.46 |
| Wlogp | 7.75 |
| Mlogp | 5.88 |
| Silicos-it log p | 6.24 |
| Consensus log p | 6.59 |
| Esol log s | -8.53 |
| Esol solubility (mg/ml) | 0.00000157 |
| Esol solubility (mol/l) | 2.92E-09 |
| Esol class | Poorly sol |
| Ali log s | -9.59 |
| Ali solubility (mg/ml) | 0.00000013 |
| Ali solubility (mol/l) | 2.59E-10 |
| Ali class | Poorly sol |
| Silicos-it logsw | -9.38 |
| Silicos-it solubility (mg/ml) | 0.00000022 |
| Silicos-it solubility (mol/l) | 4.16E-10 |
| Silicos-it class | Poorly soluble |
| Pgp substrate | |
| Log kp (cm/s) | -3.56 |
| 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 | 5.74 |
| Pharmacokinetic Properties (ADMETLab) | |
|---|---|
| Logs | -8.123 |
| Logd | 5.541 |
| Logp | 7.482 |
| F (20%) | 0.001 |
| F (30%) | 0.003 |
| Mdck | - |
| Ppb | 101.11% |
| Vdss | 1.299 |
| Fu | 1.50% |
| Cyp1a2-inh | 0.167 |
| Cyp1a2-sub | 0.084 |
| Cyp2c19-inh | 0.692 |
| Cyp2c19-sub | 0.119 |
| Cl | 5.008 |
| T12 | 0.003 |
| H-ht | 0.33 |
| Dili | 0.989 |
| Roa | 0.072 |
| Fdamdd | 0.462 |
| Skinsen | 0.038 |
| Ec | 0.003 |
| Ei | 0.01 |
| Respiratory | 0.017 |
| Bcf | 4.772 |
| Igc50 | 5.29 |
| Lc50 | 6.863 |
| Lc50dm | 5.855 |
| Nr-ar | 0 |
| Nr-ar-lbd | 0.01 |
| Nr-ahr | 0.945 |
| Nr-aromatase | 0.044 |
| Nr-er | 0.6 |
| Nr-er-lbd | 0.001 |
| Nr-ppar-gamma | 0.006 |
| Sr-are | 0.902 |
| Sr-atad5 | 0.369 |
| Sr-hse | 0.668 |
| Sr-mmp | 0.939 |
| Sr-p53 | 0.93 |
| Vol | 479.511 |
| Dense | 1.114 |
| Flex | 0.167 |
| Nstereo | 0 |
| Nongenotoxic carcinogenicity | 0 |
| Ld50 oral | 0 |
| Genotoxic carcinogenicity mutagenicity | 0 |
| Surechembl | 0 |
| Nonbiodegradable | 1 |
| Skin sensitization | 0 |
| Acute aquatic toxicity | - |
| Toxicophores | 1 |
| Qed | 0.373 |
| Synth | 4.018 |
| Fsp3 | 0.4 |
| Mce-18 | 87.429 |
| Natural product-likeness | -0.795 |
| Alarm nmr | 0 |
| Bms | 0 |
| Chelating | 0 |
| Pfizer | - |
| Gsk | Rejected |
| Goldentriangle | Rejected |