| General Information | |
|---|---|
| ZINC ID | ZINC000040860954 |
| Molecular Weight (Da) | 359 |
| SMILES | O=C(c1ccccc1)c1cc(O)c(-c2cc(Cl)cc(Cl)c2)c(O)c1 |
| Molecular Formula | C19Cl2O3 |
| Action | Agonist |
| Physicochemical Details | |
|---|---|
| Molar Refractivity | 94.768 |
| HBA | 3 |
| HBD | 2 |
| Rotatable Bonds | 3 |
| Heavy Atoms | 24 |
| LogP | 5.547 |
| Activity (Ki) in nM | 2.951 |
| Polar Surface Area (PSA) | 57.53 |
| 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 | 1.075 |
| Pharmacokinetic Properties (SwissADME) | |
|---|---|
| Number of aromatic heavy atoms | 18 |
| Fraction csp3 | 0 |
| Ilogp | 2.92 |
| Xlogp3 | 5.44 |
| Wlogp | 5.3 |
| Mlogp | 3.97 |
| Silicos-it log p | 5.27 |
| Consensus log p | 4.58 |
| Esol log s | -5.85 |
| Esol solubility (mg/ml) | 0.000506 |
| Esol solubility (mol/l) | 0.00000141 |
| Esol class | Moderately |
| Ali log s | -6.4 |
| Ali solubility (mg/ml) | 0.000142 |
| Ali solubility (mol/l) | 0.00000039 |
| Ali class | Poorly sol |
| Silicos-it logsw | -7.42 |
| Silicos-it solubility (mg/ml) | 0.0000138 |
| Silicos-it solubility (mol/l) | 3.84E-08 |
| Silicos-it class | Poorly soluble |
| Pgp substrate | |
| Log kp (cm/s) | -4.63 |
| Lipinski number of violations | 0 |
| Ghose number of violations | 0 |
| 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 | 2.44 |
| Pharmacokinetic Properties (ADMETLab) | |
|---|---|
| Logs | -3.954 |
| Logd | 3.309 |
| Logp | 5.556 |
| F (20%) | 0.033 |
| F (30%) | 0.939 |
| Mdck | 8.71E-06 |
| Ppb | 1.0167 |
| Vdss | 0.571 |
| Fu | 0.0047 |
| Cyp1a2-inh | 0.96 |
| Cyp1a2-sub | 0.171 |
| Cyp2c19-inh | 0.879 |
| Cyp2c19-sub | 0.057 |
| Cl | 1.191 |
| T12 | 0.346 |
| H-ht | 0.182 |
| Dili | 0.956 |
| Roa | 0.263 |
| Fdamdd | 0.281 |
| Skinsen | 0.081 |
| Ec | 0.003 |
| Ei | 0.661 |
| Respiratory | 0.071 |
| Bcf | 1.633 |
| Igc50 | 5.276 |
| Lc50 | 5.872 |
| Lc50dm | 5.937 |
| Nr-ar | 0.103 |
| Nr-ar-lbd | 0.041 |
| Nr-ahr | 0.956 |
| Nr-aromatase | 0.872 |
| Nr-er | 0.863 |
| Nr-er-lbd | 0.91 |
| Nr-ppar-gamma | 0.959 |
| Sr-are | 0.908 |
| Sr-atad5 | 0.272 |
| Sr-hse | 0.805 |
| Sr-mmp | 0.982 |
| Sr-p53 | 0.916 |
| Vol | 341.939 |
| Dense | 1.047 |
| Flex | 0.158 |
| Nstereo | 0 |
| Nongenotoxic carcinogenicity | 0 |
| Ld50 oral | 0 |
| Genotoxic carcinogenicity mutagenicity | 0 |
| Surechembl | 0 |
| Nonbiodegradable | 2 |
| Skin sensitization | 4 |
| Acute aquatic toxicity | 1 |
| Toxicophores | 1 |
| Qed | 0.624 |
| Synth | 2.121 |
| Fsp3 | 0 |
| Mce-18 | 18 |
| Natural product-likeness | -0.065 |
| Alarm nmr | 1 |
| Bms | 0 |
| Chelating | 0 |
| Pfizer | 1 |
| Gsk | Rejected |
| Goldentriangle | Accepted |