| General Information | |
|---|---|
| ZINC ID | ZINC000040860952 |
| Molecular Weight (Da) | 389 |
| SMILES | COc1cc([C@@H](O)c2ccccc2)cc(OC)c1-c1cc(Cl)cc(Cl)c1 |
| Molecular Formula | C21Cl2O3 |
| Action | Agonist |
| Physicochemical Details | |
|---|---|
| Molar Refractivity | 104.829 |
| HBA | 3 |
| HBD | 1 |
| Rotatable Bonds | 5 |
| Heavy Atoms | 26 |
| LogP | 5.652 |
| Activity (Ki) in nM | 1.66 |
| Polar Surface Area (PSA) | 38.69 |
| 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 | 0.90011864 |
| Pharmacokinetic Properties (SwissADME) | |
|---|---|
| Number of aromatic heavy atoms | 18 |
| Fraction csp3 | 0.14 |
| Ilogp | 3.88 |
| Xlogp3 | 5.56 |
| Wlogp | 5.43 |
| Mlogp | 4.47 |
| Silicos-it log p | 6.02 |
| Consensus log p | 5.07 |
| Esol log s | -5.94 |
| Esol solubility (mg/ml) | 4.48E-04 |
| Esol solubility (mol/l) | 1.15E-06 |
| Esol class | Moderately |
| Ali log s | -6.13 |
| Ali solubility (mg/ml) | 2.86E-04 |
| Ali solubility (mol/l) | 7.36E-07 |
| Ali class | Poorly sol |
| Silicos-it logsw | -8.32 |
| Silicos-it solubility (mg/ml) | 1.85E-06 |
| Silicos-it solubility (mol/l) | 4.75E-09 |
| Silicos-it class | Poorly soluble |
| Pgp substrate | |
| Log kp (cm/s) | -4.73 |
| Lipinski number of violations | 1 |
| 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 | 3.34 |
| Pharmacokinetic Properties (ADMETLab) | |
|---|---|
| Logs | -6.112 |
| Logd | 3.948 |
| Logp | 5.101 |
| F (20%) | 0.006 |
| F (30%) | 0.007 |
| Mdck | 1.71E-05 |
| Ppb | 0.9945 |
| Vdss | 0.972 |
| Fu | 0.0085 |
| Cyp1a2-inh | 0.799 |
| Cyp1a2-sub | 0.939 |
| Cyp2c19-inh | 0.95 |
| Cyp2c19-sub | 0.29 |
| Cl | 7.916 |
| T12 | 0.14 |
| H-ht | 0.07 |
| Dili | 0.443 |
| Roa | 0.027 |
| Fdamdd | 0.966 |
| Skinsen | 0.049 |
| Ec | 0.003 |
| Ei | 0.059 |
| Respiratory | 0.021 |
| Bcf | 3.381 |
| Igc50 | 5.074 |
| Lc50 | 6.249 |
| Lc50dm | 6.614 |
| Nr-ar | 0.053 |
| Nr-ar-lbd | 0.023 |
| Nr-ahr | 0.881 |
| Nr-aromatase | 0.276 |
| Nr-er | 0.749 |
| Nr-er-lbd | 0.294 |
| Nr-ppar-gamma | 0.699 |
| Sr-are | 0.208 |
| Sr-atad5 | 0.053 |
| Sr-hse | 0.024 |
| Sr-mmp | 0.896 |
| Sr-p53 | 0.906 |
| Vol | 379.167 |
| Dense | 1.023 |
| Flex | 18 |
| Nstereo | 0.278 |
| Nongenotoxic carcinogenicity | 1 |
| Ld50 oral | 0 |
| Genotoxic carcinogenicity mutagenicity | 0 |
| Surechembl | 0 |
| Nonbiodegradable | 0 |
| Skin sensitization | 1 |
| Acute aquatic toxicity | 0 |
| Toxicophores | 1 |
| Qed | 0 |
| Synth | 0.603 |
| Fsp3 | 2.568 |
| Mce-18 | 0.143 |
| Natural product-likeness | 36 |
| Alarm nmr | -0.008 |
| Bms | 1 |
| Chelating | 0 |
| Pfizer | 0 |
| Gsk | Rejected |
| Goldentriangle | Rejected |