| General Information | |
|---|---|
| ZINC ID | ZINC000045288989 |
| Molecular Weight (Da) | 474 |
| SMILES | Cc1c(C(=O)NCCc2ccc(Cl)cc2)nn(-c2ccc(Cl)c(Cl)c2)c1-n1cccc1 |
| Molecular Formula | C23Cl3N4O1 |
| Action | Inverse Agonist |
| Physicochemical Details | |
|---|---|
| Molar Refractivity | 124.265 |
| HBA | 2 |
| HBD | 1 |
| Rotatable Bonds | 6 |
| Heavy Atoms | 31 |
| LogP | 6.305 |
| Activity (Ki) in nM | 1202.264 |
| 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 | 0 |
| Glucocorticoid receptor binding | + |
| Thyroid receptor binding | + |
| Androgen receptor binding | + |
| Plasma protein binding | 0.96884495 |
| Pharmacokinetic Properties (SwissADME) | |
|---|---|
| Number of aromatic heavy atoms | 22 |
| Fraction csp3 | 0.13 |
| Ilogp | 4.67 |
| Xlogp3 | 6.44 |
| Wlogp | 5.9 |
| Mlogp | 4.97 |
| Silicos-it log p | 5.33 |
| Consensus log p | 5.46 |
| Esol log s | -6.9 |
| Esol solubility (mg/ml) | 0.0000599 |
| Esol solubility (mol/l) | 0.00000012 |
| Esol class | Poorly sol |
| Ali log s | -7.32 |
| Ali solubility (mg/ml) | 0.0000225 |
| Ali solubility (mol/l) | 4.76E-08 |
| Ali class | Poorly sol |
| Silicos-it logsw | -9.24 |
| Silicos-it solubility (mg/ml) | 0.00000027 |
| Silicos-it solubility (mol/l) | 5.73E-10 |
| Silicos-it class | Poorly soluble |
| Pgp substrate | |
| Log kp (cm/s) | -4.62 |
| Lipinski number of violations | 1 |
| Ghose number of violations | 1 |
| 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 | 3.14 |
| Pharmacokinetic Properties (ADMETLab) | |
|---|---|
| Logs | -6.525 |
| Logd | 4.313 |
| Logp | 5.833 |
| F (20%) | 0.001 |
| F (30%) | 0.001 |
| Mdck | 1.12E-05 |
| Ppb | 0.998 |
| Vdss | 0.988 |
| Fu | 0.0139 |
| Cyp1a2-inh | 0.806 |
| Cyp1a2-sub | 0.463 |
| Cyp2c19-inh | 0.961 |
| Cyp2c19-sub | 0.126 |
| Cl | 2.446 |
| T12 | 0.102 |
| H-ht | 0.316 |
| Dili | 0.959 |
| Roa | 0.149 |
| Fdamdd | 0.913 |
| Skinsen | 0.138 |
| Ec | 0.003 |
| Ei | 0.009 |
| Respiratory | 0.016 |
| Bcf | 2.727 |
| Igc50 | 4.765 |
| Lc50 | 5.687 |
| Lc50dm | 5.349 |
| Nr-ar | 0.016 |
| Nr-ar-lbd | 0.009 |
| Nr-ahr | 0.934 |
| Nr-aromatase | 0.972 |
| Nr-er | 0.797 |
| Nr-er-lbd | 0.02 |
| Nr-ppar-gamma | 0.362 |
| Sr-are | 0.91 |
| Sr-atad5 | 0.714 |
| Sr-hse | 0.142 |
| Sr-mmp | 0.859 |
| Sr-p53 | 0.915 |
| Vol | 441.548 |
| Dense | 1.069 |
| Flex | 0.304 |
| Nstereo | 0 |
| Nongenotoxic carcinogenicity | 1 |
| Ld50 oral | 0 |
| Genotoxic carcinogenicity mutagenicity | 0 |
| Surechembl | 0 |
| Nonbiodegradable | 1 |
| Skin sensitization | 0 |
| Acute aquatic toxicity | 1 |
| Toxicophores | 2 |
| Qed | 0.379 |
| Synth | 2.455 |
| Fsp3 | 0.13 |
| Mce-18 | 23 |
| Natural product-likeness | -1.828 |
| Alarm nmr | 0 |
| Bms | 0 |
| Chelating | 0 |
| Pfizer | 1 |
| Gsk | Rejected |
| Goldentriangle | Accepted |