| General Information | |
|---|---|
| ZINC ID | ZINC000049888710 |
| Molecular Weight (Da) | 527 |
| SMILES | CN1C(c2nn(-c3ccc(Cl)cc3Cl)c(-c3ccc(Cl)cc3)c2Br)=NC(=O)C1(C)C |
| Molecular Formula | C21Br1Cl3N4O1 |
| Action | Inverse Agonist |
| Physicochemical Details | |
|---|---|
| Molar Refractivity | 124.367 |
| HBA | 3 |
| HBD | 0 |
| Rotatable Bonds | 3 |
| Heavy Atoms | 30 |
| LogP | 7.168 |
| Activity (Ki) in nM | 42.658 |
| Polar Surface Area (PSA) | 50.49 |
| 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 | 0.939 |
| Pharmacokinetic Properties (SwissADME) | |
|---|---|
| Number of aromatic heavy atoms | 17 |
| Fraction csp3 | 0.19 |
| Ilogp | 4.08 |
| Xlogp3 | 6.17 |
| Wlogp | 5.5 |
| Mlogp | 5.38 |
| Silicos-it log p | 6.35 |
| Consensus log p | 5.5 |
| Esol log s | -7.21 |
| Esol solubility (mg/ml) | 0.0000322 |
| Esol solubility (mol/l) | 6.11E-08 |
| Esol class | Poorly sol |
| Ali log s | -7.01 |
| Ali solubility (mg/ml) | 0.000051 |
| Ali solubility (mol/l) | 9.68E-08 |
| Ali class | Poorly sol |
| Silicos-it logsw | -9.17 |
| Silicos-it solubility (mg/ml) | 0.00000035 |
| Silicos-it solubility (mol/l) | 6.70E-10 |
| Silicos-it class | Poorly soluble |
| Pgp substrate | |
| Log kp (cm/s) | -5.13 |
| Lipinski number of violations | 2 |
| Ghose number of violations | 2 |
| Veber number of violations | 0 |
| Egan number of violations | 0 |
| 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 | 3.6 |
| Pharmacokinetic Properties (ADMETLab) | |
|---|---|
| Logs | -7.253 |
| Logd | 4.776 |
| Logp | 5.691 |
| F (20%) | 0.001 |
| F (30%) | 0.008 |
| Mdck | - |
| Ppb | 96.77% |
| Vdss | 0.46 |
| Fu | 2.85% |
| Cyp1a2-inh | 0.323 |
| Cyp1a2-sub | 0.927 |
| Cyp2c19-inh | 0.876 |
| Cyp2c19-sub | 0.904 |
| Cl | 2.673 |
| T12 | 0.068 |
| H-ht | 0.223 |
| Dili | 0.959 |
| Roa | 0.388 |
| Fdamdd | 0.806 |
| Skinsen | 0.039 |
| Ec | 0.003 |
| Ei | 0.008 |
| Respiratory | 0.501 |
| Bcf | 3.531 |
| Igc50 | 5.026 |
| Lc50 | 6.99 |
| Lc50dm | 6.129 |
| Nr-ar | 0.008 |
| Nr-ar-lbd | 0.055 |
| Nr-ahr | 0.711 |
| Nr-aromatase | 0.927 |
| Nr-er | 0.833 |
| Nr-er-lbd | 0.082 |
| Nr-ppar-gamma | 0.865 |
| Sr-are | 0.836 |
| Sr-atad5 | 0.02 |
| Sr-hse | 0.293 |
| Sr-mmp | 0.944 |
| Sr-p53 | 0.943 |
| Vol | 428.876 |
| Dense | 1.222 |
| Flex | 0.13 |
| Nstereo | 0 |
| Nongenotoxic carcinogenicity | 1 |
| Ld50 oral | 0 |
| Genotoxic carcinogenicity mutagenicity | 0 |
| Surechembl | 0 |
| Nonbiodegradable | 1 |
| Skin sensitization | 1 |
| Acute aquatic toxicity | - |
| Toxicophores | 1 |
| Qed | 0.405 |
| Synth | 2.895 |
| Fsp3 | 0.19 |
| Mce-18 | 56.16 |
| Natural product-likeness | -0.864 |
| Alarm nmr | 3 |
| Bms | 0 |
| Chelating | 0 |
| Pfizer | - |
| Gsk | Rejected |
| Goldentriangle | Rejected |