| General Information | |
|---|---|
| ZINC ID | ZINC000028639259 |
| Molecular Weight (Da) | 517 |
| SMILES | O=C(Nc1ccc(Cl)cc1)c1nn(-c2ccc(Cl)cc2Cl)c2c1CCCc1cc(Cl)ccc1-2 |
| Molecular Formula | C25Cl4N3O1 |
| Action | Antagonist |
| Physicochemical Details | |
|---|---|
| Molar Refractivity | 134.643 |
| HBA | 2 |
| HBD | 1 |
| Rotatable Bonds | 3 |
| Heavy Atoms | 33 |
| LogP | 8.461 |
| Activity (Ki) in nM | 79.433 |
| Polar Surface Area (PSA) | 46.92 |
| 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 | 1.126 |
| Pharmacokinetic Properties (SwissADME) | |
|---|---|
| Number of aromatic heavy atoms | 23 |
| Fraction csp3 | 0.12 |
| Ilogp | 4.18 |
| Xlogp3 | 8.07 |
| Wlogp | 7.7 |
| Mlogp | 6.22 |
| Silicos-it log p | 7.08 |
| Consensus log p | 6.65 |
| Esol log s | -8.38 |
| Esol solubility (mg/ml) | 0.00000214 |
| Esol solubility (mol/l) | 4.14E-09 |
| Esol class | Poorly sol |
| Ali log s | -8.91 |
| Ali solubility (mg/ml) | 0.00000063 |
| Ali solubility (mol/l) | 1.23E-09 |
| Ali class | Poorly sol |
| Silicos-it logsw | -11.06 |
| Silicos-it solubility (mg/ml) | 4.54E-09 |
| Silicos-it solubility (mol/l) | 8.77E-12 |
| Silicos-it class | Insoluble |
| Pgp substrate | |
| Log kp (cm/s) | -3.73 |
| 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 | 3.49 |
| Pharmacokinetic Properties (ADMETLab) | |
|---|---|
| Logs | -8.328 |
| Logd | 4.623 |
| Logp | 7.327 |
| F (20%) | 0.001 |
| F (30%) | 0.074 |
| Mdck | 4.67E-06 |
| Ppb | 1.0027 |
| Vdss | 2.591 |
| Fu | 0.0164 |
| Cyp1a2-inh | 0.375 |
| Cyp1a2-sub | 0.287 |
| Cyp2c19-inh | 0.891 |
| Cyp2c19-sub | 0.071 |
| Cl | 3.04 |
| T12 | 0.018 |
| H-ht | 0.361 |
| Dili | 0.966 |
| Roa | 0.686 |
| Fdamdd | 0.564 |
| Skinsen | 0.079 |
| Ec | 0.003 |
| Ei | 0.026 |
| Respiratory | 0.051 |
| Bcf | 3.41 |
| Igc50 | 5.548 |
| Lc50 | 6.79 |
| Lc50dm | 6.192 |
| Nr-ar | 0.032 |
| Nr-ar-lbd | 0.121 |
| Nr-ahr | 0.968 |
| Nr-aromatase | 0.918 |
| Nr-er | 0.777 |
| Nr-er-lbd | 0.507 |
| Nr-ppar-gamma | 0.951 |
| Sr-are | 0.966 |
| Sr-atad5 | 0.374 |
| Sr-hse | 0.781 |
| Sr-mmp | 0.985 |
| Sr-p53 | 0.981 |
| Vol | 469.161 |
| Dense | 1.098 |
| Flex | 0.138 |
| Nstereo | 0 |
| Nongenotoxic carcinogenicity | 1 |
| Ld50 oral | 0 |
| Genotoxic carcinogenicity mutagenicity | 1 |
| Surechembl | 0 |
| Nonbiodegradable | 1 |
| Skin sensitization | 4 |
| Acute aquatic toxicity | 1 |
| Toxicophores | 1 |
| Qed | 0.301 |
| Synth | 2.345 |
| Fsp3 | 0.12 |
| Mce-18 | 62 |
| Natural product-likeness | -1.406 |
| Alarm nmr | 0 |
| Bms | 0 |
| Chelating | 0 |
| Pfizer | 1 |
| Gsk | Rejected |
| Goldentriangle | Rejected |