| General Information | |
|---|---|
| ZINC ID | ZINC000095578637 |
| Molecular Weight (Da) | 389 |
| SMILES | COc1cccc(Cc2cc3c(OC)cc(CBr)cc3oc2=O)c1 |
| Molecular Formula | C19Br1O4 |
| Action | Agonist |
| Physicochemical Details | |
|---|---|
| Molar Refractivity | 95.234 |
| HBA | 4 |
| HBD | 0 |
| Rotatable Bonds | 5 |
| Heavy Atoms | 24 |
| LogP | 4.698 |
| Activity (Ki) in nM | 4786.3 |
| Polar Surface Area (PSA) | 48.67 |
| 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 | 0.81106495 |
| Pharmacokinetic Properties (SwissADME) | |
|---|---|
| Number of aromatic heavy atoms | 16 |
| Fraction csp3 | 0.21 |
| Ilogp | 3.68 |
| Xlogp3 | 4.34 |
| Wlogp | 4.14 |
| Mlogp | 3.19 |
| Silicos-it log p | 5.47 |
| Consensus log p | 4.17 |
| Esol log s | -5.15 |
| Esol solubility (mg/ml) | 0.00275 |
| Esol solubility (mol/l) | 0.00000707 |
| Esol class | Moderately |
| Ali log s | -5.08 |
| Ali solubility (mg/ml) | 0.00326 |
| Ali solubility (mol/l) | 0.00000838 |
| Ali class | Moderately |
| Silicos-it logsw | -7.98 |
| Silicos-it solubility (mg/ml) | 0.00000411 |
| Silicos-it solubility (mol/l) | 1.06E-08 |
| Silicos-it class | Poorly soluble |
| Pgp substrate | |
| Log kp (cm/s) | -5.59 |
| Lipinski number of violations | 0 |
| Ghose number of violations | 0 |
| Veber number of violations | 0 |
| Egan number of violations | 0 |
| Muegge number of violations | 0 |
| Bioavailability score | 0.55 |
| Pains number of alerts | 0 |
| Brenk number of alerts | 2 |
| Leadlikeness number of violations | 2 |
| Synthetic accessibility | 3.49 |
| Pharmacokinetic Properties (ADMETLab) | |
|---|---|
| Logs | -6.688 |
| Logd | 3.741 |
| Logp | 4.326 |
| F (20%) | 0.002 |
| F (30%) | 0.026 |
| Mdck | - |
| Ppb | 99.36% |
| Vdss | 0.458 |
| Fu | 1.94% |
| Cyp1a2-inh | 0.799 |
| Cyp1a2-sub | 0.954 |
| Cyp2c19-inh | 0.973 |
| Cyp2c19-sub | 0.695 |
| Cl | 5.779 |
| T12 | 0.296 |
| H-ht | 0.692 |
| Dili | 0.953 |
| Roa | 0.401 |
| Fdamdd | 0.908 |
| Skinsen | 0.42 |
| Ec | 0.041 |
| Ei | 0.523 |
| Respiratory | 0.635 |
| Bcf | 2.928 |
| Igc50 | 5.157 |
| Lc50 | 6.657 |
| Lc50dm | 6.568 |
| Nr-ar | 0.113 |
| Nr-ar-lbd | 0.009 |
| Nr-ahr | 0.85 |
| Nr-aromatase | 0.193 |
| Nr-er | 0.738 |
| Nr-er-lbd | 0.013 |
| Nr-ppar-gamma | 0.459 |
| Sr-are | 0.694 |
| Sr-atad5 | 0.843 |
| Sr-hse | 0.012 |
| Sr-mmp | 0.533 |
| Sr-p53 | 0.773 |
| Vol | 344.864 |
| Dense | 1.125 |
| Flex | 0.278 |
| Nstereo | 0 |
| Nongenotoxic carcinogenicity | 1 |
| Ld50 oral | 0 |
| Genotoxic carcinogenicity mutagenicity | 6 |
| Surechembl | 0 |
| Nonbiodegradable | 0 |
| Skin sensitization | 3 |
| Acute aquatic toxicity | - |
| Toxicophores | 2 |
| Qed | 0.482 |
| Synth | 2.34 |
| Fsp3 | 0.211 |
| Mce-18 | 17 |
| Natural product-likeness | 0.274 |
| Alarm nmr | 3 |
| Bms | 1 |
| Chelating | 0 |
| Pfizer | - |
| Gsk | Rejected |
| Goldentriangle | Accepted |