| General Information | |
|---|---|
| ZINC ID | ZINC000095571651 |
| Molecular Weight (Da) | 457 |
| SMILES | COc1ccc(C(NC(=O)Cc2ccc(Cl)cc2)NC(=O)Cc2ccc(Cl)cc2)cc1 |
| Molecular Formula | C24Cl2N2O3 |
| Action | Inverse Agonist |
| Physicochemical Details | |
|---|---|
| Molar Refractivity | 121.623 |
| HBA | 3 |
| HBD | 2 |
| Rotatable Bonds | 8 |
| Heavy Atoms | 31 |
| LogP | 5.06 |
| Activity (Ki) in nM | 309.03 |
| Polar Surface Area (PSA) | 67.43 |
| 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 | 0.86491066 |
| Pharmacokinetic Properties (SwissADME) | |
|---|---|
| Number of aromatic heavy atoms | 18 |
| Fraction csp3 | 0.17 |
| Ilogp | 3.54 |
| Xlogp3 | 4.9 |
| Wlogp | 4.39 |
| Mlogp | 4.08 |
| Silicos-it log p | 5.55 |
| Consensus log p | 4.49 |
| Esol log s | -5.53 |
| Esol solubility (mg/ml) | 1.34E-03 |
| Esol solubility (mol/l) | 2.94E-06 |
| Esol class | Moderately |
| Ali log s | -6.05 |
| Ali solubility (mg/ml) | 4.06E-04 |
| Ali solubility (mol/l) | 8.87E-07 |
| Ali class | Poorly sol |
| Silicos-it logsw | -9.52 |
| Silicos-it solubility (mg/ml) | 1.39E-07 |
| Silicos-it solubility (mol/l) | 3.04E-10 |
| Silicos-it class | Poorly soluble |
| Pgp substrate | |
| Log kp (cm/s) | -5.61 |
| Lipinski number of violations | 0 |
| Ghose number of violations | 0 |
| Veber number of violations | 0 |
| Egan number of violations | 0 |
| Muegge number of violations | 0 |
| Bioavailability score | 0.55 |
| Pains number of alerts | 0 |
| Brenk number of alerts | 1 |
| Leadlikeness number of violations | 3 |
| Synthetic accessibility | 2.51 |
| Pharmacokinetic Properties (ADMETLab) | |
|---|---|
| Logs | -4.513 |
| Logd | 3.858 |
| Logp | 4.407 |
| F (20%) | 0.005 |
| F (30%) | 0.002 |
| Mdck | 1.54E-05 |
| Ppb | 0.9954 |
| Vdss | 0.628 |
| Fu | 0.0083 |
| Cyp1a2-inh | 0.269 |
| Cyp1a2-sub | 0.584 |
| Cyp2c19-inh | 0.856 |
| Cyp2c19-sub | 0.597 |
| Cl | 8.36 |
| T12 | 0.217 |
| H-ht | 0.316 |
| Dili | 0.925 |
| Roa | 0.031 |
| Fdamdd | 0.1 |
| Skinsen | 0.202 |
| Ec | 0.003 |
| Ei | 0.009 |
| Respiratory | 0.002 |
| Bcf | 1.361 |
| Igc50 | 3.853 |
| Lc50 | 4.408 |
| Lc50dm | 5.723 |
| Nr-ar | 0.707 |
| Nr-ar-lbd | 0.015 |
| Nr-ahr | 0.027 |
| Nr-aromatase | 0.009 |
| Nr-er | 0.332 |
| Nr-er-lbd | 0.006 |
| Nr-ppar-gamma | 0.219 |
| Sr-are | 0.433 |
| Sr-atad5 | 0.061 |
| Sr-hse | 0.018 |
| Sr-mmp | 0.385 |
| Sr-p53 | 0.138 |
| Vol | 447.776 |
| Dense | 1.019 |
| Flex | 20 |
| Nstereo | 0.5 |
| Nongenotoxic carcinogenicity | 0 |
| Ld50 oral | 1 |
| Genotoxic carcinogenicity mutagenicity | 0 |
| Surechembl | 0 |
| Nonbiodegradable | 1 |
| Skin sensitization | 1 |
| Acute aquatic toxicity | 2 |
| Toxicophores | 1 |
| Qed | 0 |
| Synth | 0.481 |
| Fsp3 | 2.125 |
| Mce-18 | 0.167 |
| Natural product-likeness | 18 |
| Alarm nmr | -0.622 |
| Bms | 1 |
| Chelating | 1 |
| Pfizer | 2 |
| Gsk | Rejected |
| Goldentriangle | Rejected |