| General Information | |
|---|---|
| ZINC ID | ZINC000040876631 |
| Molecular Weight (Da) | 464 |
| SMILES | CC(C)(C)c1nc2nc(-c3ccccc3Cl)c(-c3cccc(Cl)c3)cc2c2n[nH]c(=O)n12 |
| Molecular Formula | C24Cl2N5O1 |
| Action | Inverse Agonist |
| Physicochemical Details | |
|---|---|
| Molar Refractivity | 125.291 |
| HBA | 4 |
| HBD | 1 |
| Rotatable Bonds | 3 |
| Heavy Atoms | 32 |
| LogP | 7.284 |
| Activity (Ki) in nM | 2691.535 |
| Polar Surface Area (PSA) | 76.46 |
| 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 | 1.119 |
| Pharmacokinetic Properties (SwissADME) | |
|---|---|
| Number of aromatic heavy atoms | 25 |
| Fraction csp3 | 0.17 |
| Ilogp | 3.66 |
| Xlogp3 | 5.74 |
| Wlogp | 5.9 |
| Mlogp | 4.93 |
| Silicos-it log p | 6.02 |
| Consensus log p | 5.25 |
| Esol log s | -6.72 |
| Esol solubility (mg/ml) | 0.0000894 |
| Esol solubility (mol/l) | 0.00000019 |
| Esol class | Poorly sol |
| Ali log s | -7.1 |
| Ali solubility (mg/ml) | 0.0000367 |
| Ali solubility (mol/l) | 0.00000007 |
| Ali class | Poorly sol |
| Silicos-it logsw | -9.89 |
| Silicos-it solubility (mg/ml) | 6.01E-08 |
| Silicos-it solubility (mol/l) | 1.29E-10 |
| Silicos-it class | Poorly soluble |
| Pgp substrate | |
| Log kp (cm/s) | -5.06 |
| 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 | 3.4 |
| Pharmacokinetic Properties (ADMETLab) | |
|---|---|
| Logs | -6.506 |
| Logd | 4.85 |
| Logp | 6.244 |
| F (20%) | 0.384 |
| F (30%) | 0.031 |
| Mdck | 1.33E-05 |
| Ppb | 1.0007 |
| Vdss | 0.483 |
| Fu | 0.0075 |
| Cyp1a2-inh | 0.839 |
| Cyp1a2-sub | 0.652 |
| Cyp2c19-inh | 0.901 |
| Cyp2c19-sub | 0.062 |
| Cl | 4.205 |
| T12 | 0.219 |
| H-ht | 0.713 |
| Dili | 0.964 |
| Roa | 0.012 |
| Fdamdd | 0.896 |
| Skinsen | 0.044 |
| Ec | 0.003 |
| Ei | 0.012 |
| Respiratory | 0.155 |
| Bcf | 3.566 |
| Igc50 | 5.024 |
| Lc50 | 6.468 |
| Lc50dm | 6.523 |
| Nr-ar | 0.008 |
| Nr-ar-lbd | 0.219 |
| Nr-ahr | 0.804 |
| Nr-aromatase | 0.871 |
| Nr-er | 0.634 |
| Nr-er-lbd | 0.815 |
| Nr-ppar-gamma | 0.969 |
| Sr-are | 0.917 |
| Sr-atad5 | 0.01 |
| Sr-hse | 0.181 |
| Sr-mmp | 0.937 |
| Sr-p53 | 0.939 |
| Vol | 443.436 |
| Dense | 1.044 |
| Flex | 0.107 |
| Nstereo | 0 |
| Nongenotoxic carcinogenicity | 2 |
| Ld50 oral | 0 |
| Genotoxic carcinogenicity mutagenicity | 3 |
| Surechembl | 0 |
| Nonbiodegradable | 4 |
| Skin sensitization | 0 |
| Acute aquatic toxicity | 1 |
| Toxicophores | 0 |
| Qed | 0.353 |
| Synth | 2.788 |
| Fsp3 | 0.167 |
| Mce-18 | 30 |
| Natural product-likeness | -1.05 |
| Alarm nmr | 0 |
| Bms | 0 |
| Chelating | 0 |
| Pfizer | 1 |
| Gsk | Rejected |
| Goldentriangle | Accepted |