| General Information | |
|---|---|
| ZINC ID | ZINC000029054585 |
| Molecular Weight (Da) | 502 |
| SMILES | COc1ccc([C@]2(c3ccc(Cl)cc3Cl)Oc3cc(F)c(C(=O)N4CCCCC4)cc3O2)cc1 |
| Molecular Formula | C26Cl2F1N1O4 |
| Action | Inverse Agonist |
| Physicochemical Details | |
|---|---|
| Molar Refractivity | 127.89 |
| HBA | 4 |
| HBD | 0 |
| Rotatable Bonds | 4 |
| Heavy Atoms | 34 |
| LogP | 6.81 |
| Activity (Ki) in nM | 1.9953 |
| Polar Surface Area (PSA) | 48 |
| 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 | 0.922 |
| Pharmacokinetic Properties (SwissADME) | |
|---|---|
| Number of aromatic heavy atoms | 18 |
| Fraction csp3 | 0.27 |
| Ilogp | 4.64 |
| Xlogp3 | 6.38 |
| Wlogp | 6.37 |
| Mlogp | 5.33 |
| Silicos-it log p | 6.67 |
| Consensus log p | 5.88 |
| Esol log s | -7.04 |
| Esol solubility (mg/ml) | 0.0000463 |
| Esol solubility (mol/l) | 9.21E-08 |
| Esol class | Poorly sol |
| Ali log s | -7.18 |
| Ali solubility (mg/ml) | 0.0000332 |
| Ali solubility (mol/l) | 6.61E-08 |
| Ali class | Poorly sol |
| Silicos-it logsw | -9.3 |
| Silicos-it solubility (mg/ml) | 0.00000024 |
| Silicos-it solubility (mol/l) | 4.97E-10 |
| Silicos-it class | Poorly soluble |
| Pgp substrate | |
| Log kp (cm/s) | -4.83 |
| Lipinski number of violations | 2 |
| Ghose number of violations | 3 |
| Veber number of violations | 0 |
| Egan number of violations | 1 |
| Muegge number of violations | 1 |
| Bioavailability score | 0.17 |
| Pains number of alerts | 0 |
| Brenk number of alerts | 0 |
| Leadlikeness number of violations | 2 |
| Synthetic accessibility | 3.89 |
| Pharmacokinetic Properties (ADMETLab) | |
|---|---|
| Logs | -5.106 |
| Logd | 3.838 |
| Logp | 5.894 |
| F (20%) | 0.001 |
| F (30%) | 0.003 |
| Mdck | - |
| Ppb | 99.03% |
| Vdss | 0.911 |
| Fu | 1.38% |
| Cyp1a2-inh | 0.131 |
| Cyp1a2-sub | 0.45 |
| Cyp2c19-inh | 0.886 |
| Cyp2c19-sub | 0.397 |
| Cl | 4.973 |
| T12 | 0.108 |
| H-ht | 0.898 |
| Dili | 0.955 |
| Roa | 0.063 |
| Fdamdd | 0.256 |
| Skinsen | 0.058 |
| Ec | 0.003 |
| Ei | 0.012 |
| Respiratory | 0.59 |
| Bcf | 3.037 |
| Igc50 | 5.129 |
| Lc50 | 7.797 |
| Lc50dm | 7.258 |
| Nr-ar | 0.005 |
| Nr-ar-lbd | 0.014 |
| Nr-ahr | 0.717 |
| Nr-aromatase | 0.829 |
| Nr-er | 0.479 |
| Nr-er-lbd | 0.818 |
| Nr-ppar-gamma | 0.005 |
| Sr-are | 0.808 |
| Sr-atad5 | 0.019 |
| Sr-hse | 0.006 |
| Sr-mmp | 0.912 |
| Sr-p53 | 0.869 |
| Vol | 471.753 |
| Dense | 1.062 |
| Flex | 0.172 |
| Nstereo | 1 |
| Nongenotoxic carcinogenicity | 1 |
| Ld50 oral | 0 |
| Genotoxic carcinogenicity mutagenicity | 0 |
| Surechembl | 0 |
| Nonbiodegradable | 1 |
| Skin sensitization | 2 |
| Acute aquatic toxicity | - |
| Toxicophores | 0 |
| Qed | 0.412 |
| Synth | 3.037 |
| Fsp3 | 0.269 |
| Mce-18 | 97.545 |
| Natural product-likeness | -0.765 |
| Alarm nmr | 1 |
| Bms | 0 |
| Chelating | 0 |
| Pfizer | - |
| Gsk | Rejected |
| Goldentriangle | Rejected |