| General Information | |
|---|---|
| ZINC ID | ZINC000040394482 |
| Molecular Weight (Da) | 491 |
| SMILES | CC(C)(C)c1nnc(-c2nn(-c3ccc(Cl)cc3Cl)c(-c3ccc(Cl)cc3)c2C(N)=O)o1 |
| Molecular Formula | C22Cl3N5O2 |
| Action | Antagonist |
| Physicochemical Details | |
|---|---|
| Molar Refractivity | 126.087 |
| HBA | 5 |
| HBD | 1 |
| Rotatable Bonds | 5 |
| Heavy Atoms | 32 |
| LogP | 6.032 |
| Activity (Ki) in nM | 23.9883 |
| Polar Surface Area (PSA) | 99.83 |
| 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 | 0.964 |
| Pharmacokinetic Properties (SwissADME) | |
|---|---|
| Number of aromatic heavy atoms | 22 |
| Fraction csp3 | 0.18 |
| Ilogp | 3.57 |
| Xlogp3 | 5.55 |
| Wlogp | 5.95 |
| Mlogp | 4.1 |
| Silicos-it log p | 5.25 |
| Consensus log p | 4.88 |
| Esol log s | -6.56 |
| Esol solubility (mg/ml) | 0.000136 |
| Esol solubility (mol/l) | 0.00000027 |
| Esol class | Poorly sol |
| Ali log s | -7.41 |
| Ali solubility (mg/ml) | 0.0000192 |
| Ali solubility (mol/l) | 3.92E-08 |
| Ali class | Poorly sol |
| Silicos-it logsw | -8.91 |
| Silicos-it solubility (mg/ml) | 0.0000006 |
| Silicos-it solubility (mol/l) | 1.23E-09 |
| Silicos-it class | Poorly soluble |
| Pgp substrate | |
| Log kp (cm/s) | -5.35 |
| Lipinski number of violations | 0 |
| Ghose number of violations | 2 |
| Veber number of violations | 0 |
| Egan number of violations | 1 |
| 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 | 3.71 |
| Pharmacokinetic Properties (ADMETLab) | |
|---|---|
| Logs | -6.033 |
| Logd | 4.138 |
| Logp | 4.845 |
| F (20%) | 0.001 |
| F (30%) | 0.001 |
| Mdck | - |
| Ppb | 99.23% |
| Vdss | 1.706 |
| Fu | 1.52% |
| Cyp1a2-inh | 0.349 |
| Cyp1a2-sub | 0.591 |
| Cyp2c19-inh | 0.895 |
| Cyp2c19-sub | 0.065 |
| Cl | 4.917 |
| T12 | 0.011 |
| H-ht | 0.365 |
| Dili | 0.986 |
| Roa | 0.234 |
| Fdamdd | 0.095 |
| Skinsen | 0.038 |
| Ec | 0.003 |
| Ei | 0.008 |
| Respiratory | 0.606 |
| Bcf | 2.216 |
| Igc50 | 4.743 |
| Lc50 | 5.619 |
| Lc50dm | 4.7 |
| Nr-ar | 0.005 |
| Nr-ar-lbd | 0.139 |
| Nr-ahr | 0.727 |
| Nr-aromatase | 0.963 |
| Nr-er | 0.832 |
| Nr-er-lbd | 0.085 |
| Nr-ppar-gamma | 0.928 |
| Sr-are | 0.924 |
| Sr-atad5 | 0.023 |
| Sr-hse | 0.127 |
| Sr-mmp | 0.924 |
| Sr-p53 | 0.933 |
| Vol | 444.039 |
| Dense | 1.101 |
| Flex | 0.217 |
| Nstereo | 0 |
| Nongenotoxic carcinogenicity | 1 |
| Ld50 oral | 0 |
| Genotoxic carcinogenicity mutagenicity | 0 |
| Surechembl | 0 |
| Nonbiodegradable | 3 |
| Skin sensitization | 0 |
| Acute aquatic toxicity | - |
| Toxicophores | 1 |
| Qed | 0.381 |
| Synth | 2.706 |
| Fsp3 | 0.182 |
| Mce-18 | 27 |
| Natural product-likeness | -1.359 |
| Alarm nmr | 0 |
| Bms | 0 |
| Chelating | 0 |
| Pfizer | - |
| Gsk | Rejected |
| Goldentriangle | Accepted |