| General Information | |
|---|---|
| ZINC ID | ZINC000040980181 |
| Molecular Weight (Da) | 431 |
| SMILES | O=C(CCc1nc(-c2ccc(F)cc2Cl)no1)Nc1cnc2ccc(Cl)cc2c1 |
| Molecular Formula | C20Cl2F1N4O2 |
| Action | Agonist |
| Physicochemical Details | |
|---|---|
| Molar Refractivity | 106.141 |
| HBA | 5 |
| HBD | 1 |
| Rotatable Bonds | 5 |
| Heavy Atoms | 29 |
| LogP | 4.111 |
| Activity (Ki) in nM | 0.501 |
| Polar Surface Area (PSA) | 80.91 |
| 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 | 1.147 |
| Pharmacokinetic Properties (SwissADME) | |
|---|---|
| Number of aromatic heavy atoms | 21 |
| Fraction csp3 | 0.1 |
| Ilogp | 3.5 |
| Xlogp3 | 4.53 |
| Wlogp | 5.53 |
| Mlogp | 3.42 |
| Silicos-it log p | 5.37 |
| Consensus log p | 4.47 |
| Esol log s | -5.51 |
| Esol solubility (mg/ml) | 0.00134 |
| Esol solubility (mol/l) | 0.00000311 |
| Esol class | Moderately |
| Ali log s | -5.95 |
| Ali solubility (mg/ml) | 0.000483 |
| Ali solubility (mol/l) | 0.00000112 |
| Ali class | Moderately |
| Silicos-it logsw | -9.42 |
| Silicos-it solubility (mg/ml) | 0.00000016 |
| Silicos-it solubility (mol/l) | 3.82E-10 |
| Silicos-it class | Poorly soluble |
| Pgp substrate | |
| Log kp (cm/s) | -5.71 |
| Lipinski number of violations | 0 |
| Ghose number of violations | 0 |
| Veber number of violations | 0 |
| Egan number of violations | 0 |
| Muegge number of violations | 0 |
| Bioavailability score | 0.55 |
| Pains number of alerts | 0 |
| Brenk number of alerts | 0 |
| Leadlikeness number of violations | 2 |
| Synthetic accessibility | 3.15 |
| Pharmacokinetic Properties (ADMETLab) | |
|---|---|
| Logs | -6.078 |
| Logd | 3.693 |
| Logp | 4.7 |
| F (20%) | 0.001 |
| F (30%) | 0.011 |
| Mdck | 8.73E-06 |
| Ppb | 0.9987 |
| Vdss | 2.399 |
| Fu | 0.0091 |
| Cyp1a2-inh | 0.974 |
| Cyp1a2-sub | 0.364 |
| Cyp2c19-inh | 0.904 |
| Cyp2c19-sub | 0.063 |
| Cl | 2.419 |
| T12 | 0.08 |
| H-ht | 0.931 |
| Dili | 0.982 |
| Roa | 0.206 |
| Fdamdd | 0.902 |
| Skinsen | 0.231 |
| Ec | 0.003 |
| Ei | 0.011 |
| Respiratory | 0.933 |
| Bcf | 2.143 |
| Igc50 | 4.337 |
| Lc50 | 4.872 |
| Lc50dm | 5.365 |
| Nr-ar | 0.657 |
| Nr-ar-lbd | 0.447 |
| Nr-ahr | 0.962 |
| Nr-aromatase | 0.19 |
| Nr-er | 0.448 |
| Nr-er-lbd | 0.005 |
| Nr-ppar-gamma | 0.755 |
| Sr-are | 0.907 |
| Sr-atad5 | 0.553 |
| Sr-hse | 0.041 |
| Sr-mmp | 0.639 |
| Sr-p53 | 0.851 |
| Vol | 389.306 |
| Dense | 1.105 |
| Flex | 0.261 |
| Nstereo | 0 |
| Nongenotoxic carcinogenicity | 1 |
| Ld50 oral | 0 |
| Genotoxic carcinogenicity mutagenicity | 1 |
| Surechembl | 0 |
| Nonbiodegradable | 2 |
| Skin sensitization | 4 |
| Acute aquatic toxicity | 1 |
| Toxicophores | 1 |
| Qed | 0.464 |
| Synth | 2.316 |
| Fsp3 | 0.1 |
| Mce-18 | 22 |
| Natural product-likeness | -2.58 |
| Alarm nmr | 0 |
| Bms | 0 |
| Chelating | 0 |
| Pfizer | 1 |
| Gsk | Rejected |
| Goldentriangle | Accepted |