| General Information | |
|---|---|
| ZINC ID | ZINC000036294801 |
| Molecular Weight (Da) | 446 |
| SMILES | Cc1c(/C=C/C2CCCCC2)nn(-c2ccc(Cl)cc2Cl)c1-c1ccc(Cl)cc1 |
| Molecular Formula | C24Cl3N2 |
| Action | Inverse Agonist |
| Physicochemical Details | |
|---|---|
| Molar Refractivity | 125.254 |
| HBA | 1 |
| HBD | 0 |
| Rotatable Bonds | 4 |
| Heavy Atoms | 29 |
| LogP | 8.993 |
| Activity (Ki) in nM | 3801.894 |
| Polar Surface Area (PSA) | 17.82 |
| 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 | 1.184 |
| Pharmacokinetic Properties (SwissADME) | |
|---|---|
| Number of aromatic heavy atoms | 17 |
| Fraction csp3 | 0.29 |
| Ilogp | 4.85 |
| Xlogp3 | 9.02 |
| Wlogp | 8.29 |
| Mlogp | 6.56 |
| Silicos-it log p | 7.64 |
| Consensus log p | 7.27 |
| Esol log s | -8.46 |
| Esol solubility (mg/ml) | 0.00000156 |
| Esol solubility (mol/l) | 3.50E-09 |
| Esol class | Poorly sol |
| Ali log s | -9.29 |
| Ali solubility (mg/ml) | 0.00000023 |
| Ali solubility (mol/l) | 5.18E-10 |
| Ali class | Poorly sol |
| Silicos-it logsw | -9.09 |
| Silicos-it solubility (mg/ml) | 0.00000036 |
| Silicos-it solubility (mol/l) | 8.22E-10 |
| Silicos-it class | Poorly soluble |
| Pgp substrate | |
| Log kp (cm/s) | -2.62 |
| 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 | 3.62 |
| Pharmacokinetic Properties (ADMETLab) | |
|---|---|
| Logs | -7.654 |
| Logd | 5.58 |
| Logp | 7.824 |
| F (20%) | 0.001 |
| F (30%) | 0.034 |
| Mdck | 4.84E-06 |
| Ppb | 0.9898 |
| Vdss | 3.407 |
| Fu | 0.0103 |
| Cyp1a2-inh | 0.256 |
| Cyp1a2-sub | 0.433 |
| Cyp2c19-inh | 0.858 |
| Cyp2c19-sub | 0.125 |
| Cl | 3.844 |
| T12 | 0.019 |
| H-ht | 0.064 |
| Dili | 0.964 |
| Roa | 0.17 |
| Fdamdd | 0.381 |
| Skinsen | 0.238 |
| Ec | 0.003 |
| Ei | 0.317 |
| Respiratory | 0.008 |
| Bcf | 3.611 |
| Igc50 | 5.735 |
| Lc50 | 7.324 |
| Lc50dm | 6.532 |
| Nr-ar | 0.007 |
| Nr-ar-lbd | 0.067 |
| Nr-ahr | 0.614 |
| Nr-aromatase | 0.802 |
| Nr-er | 0.95 |
| Nr-er-lbd | 0.276 |
| Nr-ppar-gamma | 0.573 |
| Sr-are | 0.946 |
| Sr-atad5 | 0.571 |
| Sr-hse | 0.755 |
| Sr-mmp | 0.953 |
| Sr-p53 | 0.936 |
| Vol | 433.333 |
| Dense | 1.025 |
| Flex | 0.167 |
| Nstereo | 0 |
| Nongenotoxic carcinogenicity | 1 |
| Ld50 oral | 0 |
| Genotoxic carcinogenicity mutagenicity | 0 |
| Surechembl | 0 |
| Nonbiodegradable | 1 |
| Skin sensitization | 1 |
| Acute aquatic toxicity | 1 |
| Toxicophores | 1 |
| Qed | 0.394 |
| Synth | 2.619 |
| Fsp3 | 0.292 |
| Mce-18 | 52.516 |
| Natural product-likeness | -0.74 |
| Alarm nmr | 0 |
| Bms | 0 |
| Chelating | 0 |
| Pfizer | 1 |
| Gsk | Rejected |
| Goldentriangle | Rejected |