| General Information | |
|---|---|
| ZINC ID | ZINC000035075488 |
| Molecular Weight (Da) | 479 |
| SMILES | COc1ccc(NNC(=O)c2nn(-c3ccc(Cl)cc3Cl)c3c2Cc2cc(C)ccc2-3)cc1 |
| Molecular Formula | C25Cl2N4O2 |
| Action | Agonist |
| Physicochemical Details | |
|---|---|
| Molar Refractivity | 132.417 |
| HBA | 3 |
| HBD | 2 |
| Rotatable Bonds | 5 |
| Heavy Atoms | 33 |
| LogP | 6.547 |
| Activity (Ki) in nM | 3019.952 |
| Polar Surface Area (PSA) | 68.18 |
| 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 | 1.21579635 |
| Pharmacokinetic Properties (SwissADME) | |
|---|---|
| Number of aromatic heavy atoms | 23 |
| Fraction csp3 | 0.12 |
| Ilogp | 4.33 |
| Xlogp3 | 6.63 |
| Wlogp | 5.63 |
| Mlogp | 4.73 |
| Silicos-it log p | 5.14 |
| Consensus log p | 5.29 |
| Esol log s | -7.11 |
| Esol solubility (mg/ml) | 3.73E-05 |
| Esol solubility (mol/l) | 7.79E-08 |
| Esol class | Poorly sol |
| Ali log s | -7.86 |
| Ali solubility (mg/ml) | 6.57E-06 |
| Ali solubility (mol/l) | 1.37E-08 |
| Ali class | Poorly sol |
| Silicos-it logsw | -9.88 |
| Silicos-it solubility (mg/ml) | 6.36E-08 |
| Silicos-it solubility (mol/l) | 1.33E-10 |
| Silicos-it class | Poorly soluble |
| Pgp substrate | |
| Log kp (cm/s) | -4.52 |
| Lipinski number of violations | 1 |
| Ghose number of violations | 2 |
| Veber number of violations | 0 |
| Egan number of violations | 0 |
| Muegge number of violations | 1 |
| Bioavailability score | 0.55 |
| Pains number of alerts | 0 |
| Brenk number of alerts | 0 |
| Leadlikeness number of violations | 2 |
| Synthetic accessibility | 3.74 |
| Pharmacokinetic Properties (ADMETLab) | |
|---|---|
| Logs | -7.367 |
| Logd | 4.637 |
| Logp | 5.9 |
| F (20%) | 0.001 |
| F (30%) | 0.001 |
| Mdck | 1.07E-05 |
| Ppb | 0.9956 |
| Vdss | 0.481 |
| Fu | 0.0109 |
| Cyp1a2-inh | 0.17 |
| Cyp1a2-sub | 0.796 |
| Cyp2c19-inh | 0.832 |
| Cyp2c19-sub | 0.272 |
| Cl | 7.304 |
| T12 | 0.044 |
| H-ht | 0.571 |
| Dili | 0.984 |
| Roa | 0.137 |
| Fdamdd | 0.838 |
| Skinsen | 0.073 |
| Ec | 0.003 |
| Ei | 0.022 |
| Respiratory | 0.692 |
| Bcf | 3.013 |
| Igc50 | 5.209 |
| Lc50 | 7.115 |
| Lc50dm | 6.081 |
| Nr-ar | 0.008 |
| Nr-ar-lbd | 0.011 |
| Nr-ahr | 0.977 |
| Nr-aromatase | 0.934 |
| Nr-er | 0.931 |
| Nr-er-lbd | 0.566 |
| Nr-ppar-gamma | 0.912 |
| Sr-are | 0.965 |
| Sr-atad5 | 0.928 |
| Sr-hse | 0.505 |
| Sr-mmp | 0.967 |
| Sr-p53 | 0.944 |
| Vol | 458.526 |
| Dense | 1.043 |
| Flex | 27 |
| Nstereo | 0.222 |
| Nongenotoxic carcinogenicity | 0 |
| Ld50 oral | 1 |
| Genotoxic carcinogenicity mutagenicity | 0 |
| Surechembl | 2 |
| Nonbiodegradable | 0 |
| Skin sensitization | 1 |
| Acute aquatic toxicity | 2 |
| Toxicophores | 2 |
| Qed | 3 |
| Synth | 0.312 |
| Fsp3 | 2.49 |
| Mce-18 | 0.12 |
| Natural product-likeness | 58 |
| Alarm nmr | -1.56 |
| Bms | 2 |
| Chelating | 0 |
| Pfizer | 2 |
| Gsk | Rejected |
| Goldentriangle | Rejected |