| General Information | |
|---|---|
| ZINC ID | ZINC000040394872 |
| Molecular Weight (Da) | 438 |
| SMILES | COc1nc(C(C)(C)C)nc2nc(-c3ccccc3Cl)c(-c3ccc(Cl)cc3)cc12 |
| Molecular Formula | C24Cl2N3O1 |
| Action | Inverse Agonist |
| Physicochemical Details | |
|---|---|
| Molar Refractivity | 120.329 |
| HBA | 4 |
| HBD | 0 |
| Rotatable Bonds | 4 |
| Heavy Atoms | 30 |
| LogP | 7.519 |
| Activity (Ki) in nM | 8317.638 |
| Polar Surface Area (PSA) | 47.9 |
| 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 | 1.077 |
| Pharmacokinetic Properties (SwissADME) | |
|---|---|
| Number of aromatic heavy atoms | 22 |
| Fraction csp3 | 0.21 |
| Ilogp | 4.54 |
| Xlogp3 | 7.36 |
| Wlogp | 6.97 |
| Mlogp | 4.89 |
| Silicos-it log p | 7.06 |
| Consensus log p | 6.17 |
| Esol log s | -7.47 |
| Esol solubility (mg/ml) | 0.0000147 |
| Esol solubility (mol/l) | 3.36E-08 |
| Esol class | Poorly sol |
| Ali log s | -8.19 |
| Ali solubility (mg/ml) | 0.0000028 |
| Ali solubility (mol/l) | 6.39E-09 |
| Ali class | Poorly sol |
| Silicos-it logsw | -10.45 |
| Silicos-it solubility (mg/ml) | 1.57E-08 |
| Silicos-it solubility (mol/l) | 3.58E-11 |
| Silicos-it class | Insoluble |
| Pgp substrate | |
| Log kp (cm/s) | -3.75 |
| 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 | 3.35 |
| Pharmacokinetic Properties (ADMETLab) | |
|---|---|
| Logs | -6.905 |
| Logd | 4.737 |
| Logp | 6.701 |
| F (20%) | 0.218 |
| F (30%) | 0.424 |
| Mdck | 1.31E-05 |
| Ppb | 1.0058 |
| Vdss | 1.117 |
| Fu | 0.0072 |
| Cyp1a2-inh | 0.665 |
| Cyp1a2-sub | 0.801 |
| Cyp2c19-inh | 0.732 |
| Cyp2c19-sub | 0.06 |
| Cl | 3.648 |
| T12 | 0.028 |
| H-ht | 0.135 |
| Dili | 0.956 |
| Roa | 0.134 |
| Fdamdd | 0.116 |
| Skinsen | 0.037 |
| Ec | 0.003 |
| Ei | 0.014 |
| Respiratory | 0.064 |
| Bcf | 3.73 |
| Igc50 | 5.169 |
| Lc50 | 7.46 |
| Lc50dm | 6.815 |
| Nr-ar | 0.084 |
| Nr-ar-lbd | 0.307 |
| Nr-ahr | 0.901 |
| Nr-aromatase | 0.861 |
| Nr-er | 0.435 |
| Nr-er-lbd | 0.83 |
| Nr-ppar-gamma | 0.666 |
| Sr-are | 0.882 |
| Sr-atad5 | 0.08 |
| Sr-hse | 0.775 |
| Sr-mmp | 0.883 |
| Sr-p53 | 0.927 |
| Vol | 432.636 |
| Dense | 1.01 |
| Flex | 0.174 |
| Nstereo | 0 |
| Nongenotoxic carcinogenicity | 1 |
| Ld50 oral | 0 |
| Genotoxic carcinogenicity mutagenicity | 0 |
| Surechembl | 0 |
| Nonbiodegradable | 4 |
| Skin sensitization | 0 |
| Acute aquatic toxicity | 1 |
| Toxicophores | 0 |
| Qed | 0.347 |
| Synth | 2.522 |
| Fsp3 | 0.208 |
| Mce-18 | 25 |
| Natural product-likeness | -0.904 |
| Alarm nmr | 1 |
| Bms | 0 |
| Chelating | 0 |
| Pfizer | 1 |
| Gsk | Rejected |
| Goldentriangle | Accepted |