| General Information | |
|---|---|
| ZINC ID | ZINC000095574773 |
| Molecular Weight (Da) | 493 |
| SMILES | CCCCCn1cc(C(=O)NCc2ccc(Cl)c(Cl)c2)c(=O)c2ccc(-c3ccccc3)cc21 |
| Molecular Formula | C28Cl2N2O2 |
| Action | Agonist |
| Physicochemical Details | |
|---|---|
| Molar Refractivity | 136.614 |
| HBA | 2 |
| HBD | 1 |
| Rotatable Bonds | 8 |
| Heavy Atoms | 34 |
| LogP | 7.541 |
| Activity (Ki) in nM | 389.045 |
| Polar Surface Area (PSA) | 51.1 |
| 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 | 1.2842493 |
| Pharmacokinetic Properties (SwissADME) | |
|---|---|
| Number of aromatic heavy atoms | 22 |
| Fraction csp3 | 0.21 |
| Ilogp | 4.66 |
| Xlogp3 | 7.9 |
| Wlogp | 6.94 |
| Mlogp | 4.73 |
| Silicos-it log p | 7.53 |
| Consensus log p | 6.35 |
| Esol log s | -7.76 |
| Esol solubility (mg/ml) | 0.00000855 |
| Esol solubility (mol/l) | 1.73E-08 |
| Esol class | Poorly sol |
| Ali log s | -8.82 |
| Ali solubility (mg/ml) | 0.00000074 |
| Ali solubility (mol/l) | 1.51E-09 |
| Ali class | Poorly sol |
| Silicos-it logsw | -11.29 |
| Silicos-it solubility (mg/ml) | 2.54E-09 |
| Silicos-it solubility (mol/l) | 5.14E-12 |
| Silicos-it class | Insoluble |
| Pgp substrate | |
| Log kp (cm/s) | -3.7 |
| Lipinski number of violations | 1 |
| Ghose number of violations | 3 |
| 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 | 3 |
| Synthetic accessibility | 3.18 |
| Pharmacokinetic Properties (ADMETLab) | |
|---|---|
| Logs | -6.61 |
| Logd | 4.075 |
| Logp | 6.708 |
| F (20%) | 0.194 |
| F (30%) | 0.933 |
| Mdck | - |
| Ppb | 100.11% |
| Vdss | 1.599 |
| Fu | 0.60% |
| Cyp1a2-inh | 0.527 |
| Cyp1a2-sub | 0.205 |
| Cyp2c19-inh | 0.673 |
| Cyp2c19-sub | 0.059 |
| Cl | 3.357 |
| T12 | 0.021 |
| H-ht | 0.308 |
| Dili | 0.897 |
| Roa | 0.552 |
| Fdamdd | 0.758 |
| Skinsen | 0.455 |
| Ec | 0.003 |
| Ei | 0.021 |
| Respiratory | 0.072 |
| Bcf | 2.826 |
| Igc50 | 5.489 |
| Lc50 | 6.295 |
| Lc50dm | 6.355 |
| Nr-ar | 0.207 |
| Nr-ar-lbd | 0.007 |
| Nr-ahr | 0.818 |
| Nr-aromatase | 0.911 |
| Nr-er | 0.535 |
| Nr-er-lbd | 0.073 |
| Nr-ppar-gamma | 0.424 |
| Sr-are | 0.873 |
| Sr-atad5 | 0.413 |
| Sr-hse | 0.513 |
| Sr-mmp | 0.901 |
| Sr-p53 | 0.77 |
| Vol | 496.977 |
| Dense | 0.99 |
| Flex | 0.36 |
| Nstereo | 0 |
| Nongenotoxic carcinogenicity | 0 |
| Ld50 oral | 0 |
| Genotoxic carcinogenicity mutagenicity | 0 |
| Surechembl | 0 |
| Nonbiodegradable | 2 |
| Skin sensitization | 1 |
| Acute aquatic toxicity | - |
| Toxicophores | 1 |
| Qed | 0.266 |
| Synth | 2.221 |
| Fsp3 | 0.214 |
| Mce-18 | 23 |
| Natural product-likeness | -1.204 |
| Alarm nmr | 0 |
| Bms | 0 |
| Chelating | 0 |
| Pfizer | - |
| Gsk | Rejected |
| Goldentriangle | Accepted |