| General Information | |
|---|---|
| ZINC ID | ZINC000028903039 |
| Molecular Weight (Da) | 405 |
| SMILES | CC(C)(C)C#Cc1nc(-c2ccccc2Cl)c(-c2ccc(Cl)cc2)cc1C#N |
| Molecular Formula | C24Cl2N2 |
| Action | Inverse Agonist |
| Physicochemical Details | |
|---|---|
| Molar Refractivity | 109.104 |
| HBA | 2 |
| HBD | 0 |
| Rotatable Bonds | 3 |
| Heavy Atoms | 28 |
| LogP | 7.772 |
| Activity (Ki) in nM | 2089.296 |
| Polar Surface Area (PSA) | 36.68 |
| 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 | 0.961 |
| Pharmacokinetic Properties (SwissADME) | |
|---|---|
| Number of aromatic heavy atoms | 18 |
| Fraction csp3 | 0.17 |
| Ilogp | 4.21 |
| Xlogp3 | 7.22 |
| Wlogp | 7.07 |
| Mlogp | 4.9 |
| Silicos-it log p | 7.6 |
| Consensus log p | 6.2 |
| Esol log s | -7.25 |
| Esol solubility (mg/ml) | 0.000023 |
| Esol solubility (mol/l) | 5.68E-08 |
| Esol class | Poorly sol |
| Ali log s | -7.81 |
| Ali solubility (mg/ml) | 0.00000622 |
| Ali solubility (mol/l) | 1.54E-08 |
| Ali class | Poorly sol |
| Silicos-it logsw | -9.59 |
| Silicos-it solubility (mg/ml) | 0.0000001 |
| Silicos-it solubility (mol/l) | 2.59E-10 |
| Silicos-it class | Poorly soluble |
| Pgp substrate | |
| Log kp (cm/s) | -3.65 |
| 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 | 1 |
| Leadlikeness number of violations | 2 |
| Synthetic accessibility | 3.74 |
| Pharmacokinetic Properties (ADMETLab) | |
|---|---|
| Logs | -7.353 |
| Logd | 4.558 |
| Logp | 6.831 |
| F (20%) | 0.006 |
| F (30%) | 0.002 |
| Mdck | 1.37E-05 |
| Ppb | 1.0131 |
| Vdss | 1.478 |
| Fu | 0.0035 |
| Cyp1a2-inh | 0.788 |
| Cyp1a2-sub | 0.531 |
| Cyp2c19-inh | 0.841 |
| Cyp2c19-sub | 0.069 |
| Cl | 6.378 |
| T12 | 0.024 |
| H-ht | 0.855 |
| Dili | 0.973 |
| Roa | 0.108 |
| Fdamdd | 0.816 |
| Skinsen | 0.061 |
| Ec | 0.008 |
| Ei | 0.904 |
| Respiratory | 0.029 |
| Bcf | 3.549 |
| Igc50 | 5.519 |
| Lc50 | 7.731 |
| Lc50dm | 6.501 |
| Nr-ar | 0.029 |
| Nr-ar-lbd | 0.77 |
| Nr-ahr | 0.542 |
| Nr-aromatase | 0.82 |
| Nr-er | 0.689 |
| Nr-er-lbd | 0.861 |
| Nr-ppar-gamma | 0.959 |
| Sr-are | 0.942 |
| Sr-atad5 | 0.331 |
| Sr-hse | 0.932 |
| Sr-mmp | 0.966 |
| Sr-p53 | 0.984 |
| Vol | 416.132 |
| Dense | 0.971 |
| Flex | 0.1 |
| Nstereo | 0 |
| Nongenotoxic carcinogenicity | 1 |
| Ld50 oral | 0 |
| Genotoxic carcinogenicity mutagenicity | 0 |
| Surechembl | 0 |
| Nonbiodegradable | 4 |
| Skin sensitization | 1 |
| Acute aquatic toxicity | 1 |
| Toxicophores | 4 |
| Qed | 0.431 |
| Synth | 2.612 |
| Fsp3 | 0.167 |
| Mce-18 | 20 |
| Natural product-likeness | -0.929 |
| Alarm nmr | 0 |
| Bms | 0 |
| Chelating | 0 |
| Pfizer | 1 |
| Gsk | Rejected |
| Goldentriangle | Accepted |