| General Information | |
|---|---|
| ZINC ID | ZINC000045301050 |
| Molecular Weight (Da) | 413 |
| SMILES | Cc1c(C(=O)Nc2ccc(Cl)cc2)nn(-c2ccc(F)cc2F)c1-n1cccc1 |
| Molecular Formula | C21Cl1F2N4O1 |
| Action | Antagonist |
| Physicochemical Details | |
|---|---|
| Molar Refractivity | 105.499 |
| HBA | 2 |
| HBD | 1 |
| Rotatable Bonds | 4 |
| Heavy Atoms | 29 |
| LogP | 5.059 |
| Activity (Ki) in nM | 2089.3 |
| Polar Surface Area (PSA) | 51.85 |
| 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 | 0.984 |
| Pharmacokinetic Properties (SwissADME) | |
|---|---|
| Number of aromatic heavy atoms | 22 |
| Fraction csp3 | 0.05 |
| Ilogp | 3.52 |
| Xlogp3 | 4.99 |
| Wlogp | 5.8 |
| Mlogp | 4.61 |
| Silicos-it log p | 4.11 |
| Consensus log p | 4.61 |
| Esol log s | -5.77 |
| Esol solubility (mg/ml) | 0.000694 |
| Esol solubility (mol/l) | 0.00000168 |
| Esol class | Moderately |
| Ali log s | -5.82 |
| Ali solubility (mg/ml) | 0.000627 |
| Ali solubility (mol/l) | 0.00000152 |
| Ali class | Moderately |
| Silicos-it logsw | -7.82 |
| Silicos-it solubility (mg/ml) | 0.00000626 |
| Silicos-it solubility (mol/l) | 1.52E-08 |
| Silicos-it class | Poorly soluble |
| Pgp substrate | |
| Log kp (cm/s) | -5.28 |
| Lipinski number of violations | 1 |
| Ghose number of violations | 1 |
| 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 | 2.97 |
| Pharmacokinetic Properties (ADMETLab) | |
|---|---|
| Logs | -6.491 |
| Logd | 4.031 |
| Logp | 4.88 |
| F (20%) | 0.001 |
| F (30%) | 0.002 |
| Mdck | - |
| Ppb | 98.28% |
| Vdss | 0.482 |
| Fu | 1.55% |
| Cyp1a2-inh | 0.542 |
| Cyp1a2-sub | 0.639 |
| Cyp2c19-inh | 0.952 |
| Cyp2c19-sub | 0.219 |
| Cl | 2.045 |
| T12 | 0.118 |
| H-ht | 0.511 |
| Dili | 0.979 |
| Roa | 0.13 |
| Fdamdd | 0.934 |
| Skinsen | 0.161 |
| Ec | 0.003 |
| Ei | 0.012 |
| Respiratory | 0.059 |
| Bcf | 2.34 |
| Igc50 | 4.256 |
| Lc50 | 5.228 |
| Lc50dm | 6.524 |
| Nr-ar | 0.021 |
| Nr-ar-lbd | 0.013 |
| Nr-ahr | 0.943 |
| Nr-aromatase | 0.974 |
| Nr-er | 0.523 |
| Nr-er-lbd | 0.012 |
| Nr-ppar-gamma | 0.917 |
| Sr-are | 0.851 |
| Sr-atad5 | 0.074 |
| Sr-hse | 0.223 |
| Sr-mmp | 0.908 |
| Sr-p53 | 0.931 |
| Vol | 388.669 |
| Dense | 1.06 |
| Flex | 0.217 |
| Nstereo | 0 |
| Nongenotoxic carcinogenicity | 1 |
| Ld50 oral | 0 |
| Genotoxic carcinogenicity mutagenicity | 1 |
| Surechembl | 0 |
| Nonbiodegradable | 1 |
| Skin sensitization | 4 |
| Acute aquatic toxicity | - |
| Toxicophores | 2 |
| Qed | 0.503 |
| Synth | 2.409 |
| Fsp3 | 0.048 |
| Mce-18 | 23 |
| Natural product-likeness | -2.201 |
| Alarm nmr | 0 |
| Bms | 0 |
| Chelating | 0 |
| Pfizer | - |
| Gsk | Rejected |
| Goldentriangle | Accepted |