| General Information | |
|---|---|
| ZINC ID | ZINC000040393911 |
| Molecular Weight (Da) | 373 |
| SMILES | COc1cc(C(=O)c2ccccc2)cc(O)c1-c1cc(Cl)cc(Cl)c1 |
| Molecular Formula | C20Cl2O3 |
| Action | Agonist |
| Physicochemical Details | |
|---|---|
| Molar Refractivity | 99.537 |
| HBA | 3 |
| HBD | 1 |
| Rotatable Bonds | 4 |
| Heavy Atoms | 25 |
| LogP | 5.798 |
| Activity (Ki) in nM | 4.786 |
| Polar Surface Area (PSA) | 46.53 |
| 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 | 0.94607418 |
| Pharmacokinetic Properties (SwissADME) | |
|---|---|
| Number of aromatic heavy atoms | 18 |
| Fraction csp3 | 0.05 |
| Ilogp | 3.47 |
| Xlogp3 | 5.76 |
| Wlogp | 5.61 |
| Mlogp | 4.19 |
| Silicos-it log p | 5.81 |
| Consensus log p | 4.96 |
| Esol log s | -6.05 |
| Esol solubility (mg/ml) | 3.31E-04 |
| Esol solubility (mol/l) | 8.88E-07 |
| Esol class | Poorly sol |
| Ali log s | -6.51 |
| Ali solubility (mg/ml) | 1.17E-04 |
| Ali solubility (mol/l) | 3.12E-07 |
| Ali class | Poorly sol |
| Silicos-it logsw | -8.11 |
| Silicos-it solubility (mg/ml) | 2.91E-06 |
| Silicos-it solubility (mol/l) | 7.80E-09 |
| Silicos-it class | Poorly soluble |
| Pgp substrate | |
| Log kp (cm/s) | -4.49 |
| Lipinski number of violations | 1 |
| Ghose number of violations | 1 |
| Veber number of violations | 0 |
| Egan number of violations | 0 |
| 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 | 2.64 |
| Pharmacokinetic Properties (ADMETLab) | |
|---|---|
| Logs | -4.738 |
| Logd | 3.668 |
| Logp | 5.574 |
| F (20%) | 0.003 |
| F (30%) | 0.626 |
| Mdck | 1.02E-05 |
| Ppb | 1.0131 |
| Vdss | 0.541 |
| Fu | 0.0059 |
| Cyp1a2-inh | 0.953 |
| Cyp1a2-sub | 0.619 |
| Cyp2c19-inh | 0.928 |
| Cyp2c19-sub | 0.065 |
| Cl | 1.67 |
| T12 | 0.247 |
| H-ht | 0.117 |
| Dili | 0.955 |
| Roa | 0.089 |
| Fdamdd | 0.421 |
| Skinsen | 0.047 |
| Ec | 0.003 |
| Ei | 0.337 |
| Respiratory | 0.06 |
| Bcf | 2.221 |
| Igc50 | 5.267 |
| Lc50 | 6.14 |
| Lc50dm | 6.247 |
| Nr-ar | 0.043 |
| Nr-ar-lbd | 0.031 |
| Nr-ahr | 0.953 |
| Nr-aromatase | 0.835 |
| Nr-er | 0.816 |
| Nr-er-lbd | 0.788 |
| Nr-ppar-gamma | 0.904 |
| Sr-are | 0.902 |
| Sr-atad5 | 0.443 |
| Sr-hse | 0.484 |
| Sr-mmp | 0.965 |
| Sr-p53 | 0.918 |
| Vol | 359.235 |
| Dense | 1.036 |
| Flex | 19 |
| Nstereo | 0.211 |
| Nongenotoxic carcinogenicity | 0 |
| Ld50 oral | 0 |
| Genotoxic carcinogenicity mutagenicity | 0 |
| Surechembl | 0 |
| Nonbiodegradable | 0 |
| Skin sensitization | 1 |
| Acute aquatic toxicity | 2 |
| Toxicophores | 1 |
| Qed | 1 |
| Synth | 0.605 |
| Fsp3 | 2.084 |
| Mce-18 | 0.05 |
| Natural product-likeness | 18 |
| Alarm nmr | 0.003 |
| Bms | 1 |
| Chelating | 0 |
| Pfizer | 2 |
| Gsk | Rejected |
| Goldentriangle | Rejected |