| General Information | |
|---|---|
| ZINC ID | ZINC000040979698 |
| Molecular Weight (Da) | 373 |
| SMILES | CC(C)(c1ccccc1)c1cc(O)c(-c2cc(Cl)cc(Cl)c2)c(O)c1 |
| Molecular Formula | C21Cl2O2 |
| Action | Agonist |
| Physicochemical Details | |
|---|---|
| Molar Refractivity | 102.953 |
| HBA | 2 |
| HBD | 2 |
| Rotatable Bonds | 3 |
| Heavy Atoms | 25 |
| LogP | 6.575 |
| Activity (Ki) in nM | 1.072 |
| Polar Surface Area (PSA) | 40.46 |
| 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 | 0 |
| Glucocorticoid receptor binding | + |
| Thyroid receptor binding | + |
| Androgen receptor binding | + |
| Plasma protein binding | 1.16085374 |
| Pharmacokinetic Properties (SwissADME) | |
|---|---|
| Number of aromatic heavy atoms | 18 |
| Fraction csp3 | 0.14 |
| Ilogp | 3.61 |
| Xlogp3 | 6.89 |
| Wlogp | 6.4 |
| Mlogp | 5.35 |
| Silicos-it log p | 6.18 |
| Consensus log p | 5.69 |
| Esol log s | -6.83 |
| Esol solubility (mg/ml) | 0.0000552 |
| Esol solubility (mol/l) | 0.00000014 |
| Esol class | Poorly sol |
| Ali log s | -7.55 |
| Ali solubility (mg/ml) | 0.0000105 |
| Ali solubility (mol/l) | 2.81E-08 |
| Ali class | Poorly sol |
| Silicos-it logsw | -8.28 |
| Silicos-it solubility (mg/ml) | 0.00000196 |
| Silicos-it solubility (mol/l) | 5.25E-09 |
| Silicos-it class | Poorly soluble |
| Pgp substrate | |
| Log kp (cm/s) | -3.69 |
| Lipinski number of violations | 1 |
| Ghose number of violations | 1 |
| 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 | 2 |
| Synthetic accessibility | 2.72 |
| Pharmacokinetic Properties (ADMETLab) | |
|---|---|
| Logs | -5.422 |
| Logd | 4.027 |
| Logp | 6.717 |
| F (20%) | 0.656 |
| F (30%) | 0.983 |
| Mdck | 6.85E-06 |
| Ppb | 1.0135 |
| Vdss | 2.417 |
| Fu | 0.0054 |
| Cyp1a2-inh | 0.892 |
| Cyp1a2-sub | 0.31 |
| Cyp2c19-inh | 0.943 |
| Cyp2c19-sub | 0.067 |
| Cl | 2.829 |
| T12 | 0.115 |
| H-ht | 0.105 |
| Dili | 0.802 |
| Roa | 0.157 |
| Fdamdd | 0.707 |
| Skinsen | 0.883 |
| Ec | 0.005 |
| Ei | 0.921 |
| Respiratory | 0.104 |
| Bcf | 2.318 |
| Igc50 | 5.347 |
| Lc50 | 6.059 |
| Lc50dm | 5.98 |
| Nr-ar | 0.028 |
| Nr-ar-lbd | 0.006 |
| Nr-ahr | 0.848 |
| Nr-aromatase | 0.831 |
| Nr-er | 0.773 |
| Nr-er-lbd | 0.825 |
| Nr-ppar-gamma | 0.965 |
| Sr-are | 0.876 |
| Sr-atad5 | 0.018 |
| Sr-hse | 0.921 |
| Sr-mmp | 0.982 |
| Sr-p53 | 0.902 |
| Vol | 370.377 |
| Dense | 1.005 |
| Flex | 0.167 |
| Nstereo | 0 |
| Nongenotoxic carcinogenicity | 0 |
| Ld50 oral | 0 |
| Genotoxic carcinogenicity mutagenicity | 0 |
| Surechembl | 0 |
| Nonbiodegradable | 2 |
| Skin sensitization | 3 |
| Acute aquatic toxicity | 1 |
| Toxicophores | 1 |
| Qed | 0.558 |
| Synth | 2.314 |
| Fsp3 | 0.143 |
| Mce-18 | 20 |
| Natural product-likeness | -0.166 |
| Alarm nmr | 1 |
| Bms | 0 |
| Chelating | 0 |
| Pfizer | 1 |
| Gsk | Rejected |
| Goldentriangle | Accepted |