| General Information | |
|---|---|
| ZINC ID | ZINC000013819868 |
| Molecular Weight (Da) | 526 |
| SMILES | C=C(C)[C@H]1CCC(C)=C[C@H]1c1c(O)cc([C@]2(CCCCCC)CC2(Br)Br)cc1O |
| Molecular Formula | C25Br2O2 |
| Action | Agonist |
| Physicochemical Details | |
|---|---|
| Molar Refractivity | 130.182 |
| HBA | 2 |
| HBD | 2 |
| Rotatable Bonds | 8 |
| Heavy Atoms | 29 |
| LogP | 8.222 |
| Activity (Ki) in nM | 63.096 |
| 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 | 1.18508434 |
| Pharmacokinetic Properties (SwissADME) | |
|---|---|
| Number of aromatic heavy atoms | 6 |
| Fraction csp3 | 0.6 |
| Ilogp | 4.74 |
| Xlogp3 | 8.86 |
| Wlogp | 8.21 |
| Mlogp | 5.76 |
| Silicos-it log p | 7.76 |
| Consensus log p | 7.07 |
| Esol log s | -8.31 |
| Esol solubility (mg/ml) | 0.00000258 |
| Esol solubility (mol/l) | 4.90E-09 |
| Esol class | Poorly sol |
| Ali log s | -9.59 |
| Ali solubility (mg/ml) | 0.00000013 |
| Ali solubility (mol/l) | 2.54E-10 |
| Ali class | Poorly sol |
| Silicos-it logsw | -8.14 |
| Silicos-it solubility (mg/ml) | 0.00000383 |
| Silicos-it solubility (mol/l) | 7.28E-09 |
| Silicos-it class | Poorly soluble |
| Pgp substrate | |
| Log kp (cm/s) | -3.22 |
| Lipinski number of violations | 2 |
| Ghose number of violations | 3 |
| Veber number of violations | 0 |
| Egan number of violations | 1 |
| Muegge number of violations | 1 |
| Bioavailability score | 0.17 |
| Pains number of alerts | 0 |
| Brenk number of alerts | 2 |
| Leadlikeness number of violations | 3 |
| Synthetic accessibility | 5 |
| Pharmacokinetic Properties (ADMETLab) | |
|---|---|
| Logs | -4.379 |
| Logd | 4.76 |
| Logp | 8.01 |
| F (20%) | 0.933 |
| F (30%) | 0.995 |
| Mdck | 1.10E-05 |
| Ppb | 0.9967 |
| Vdss | 9.221 |
| Fu | 0.0228 |
| Cyp1a2-inh | 0.564 |
| Cyp1a2-sub | 0.782 |
| Cyp2c19-inh | 0.962 |
| Cyp2c19-sub | 0.817 |
| Cl | 2.461 |
| T12 | 0.013 |
| H-ht | 0.505 |
| Dili | 0.151 |
| Roa | 0.812 |
| Fdamdd | 0.958 |
| Skinsen | 0.86 |
| Ec | 0.009 |
| Ei | 0.824 |
| Respiratory | 0.936 |
| Bcf | 1.68 |
| Igc50 | 5.274 |
| Lc50 | 6.678 |
| Lc50dm | 7.048 |
| Nr-ar | 0.251 |
| Nr-ar-lbd | 0.946 |
| Nr-ahr | 0.141 |
| Nr-aromatase | 0.942 |
| Nr-er | 0.952 |
| Nr-er-lbd | 0.97 |
| Nr-ppar-gamma | 0.973 |
| Sr-are | 0.977 |
| Sr-atad5 | 0.813 |
| Sr-hse | 0.979 |
| Sr-mmp | 0.988 |
| Sr-p53 | 0.989 |
| Vol | 458.252 |
| Dense | 1.144 |
| Flex | 0.5 |
| Nstereo | 3 |
| Nongenotoxic carcinogenicity | 1 |
| Ld50 oral | 0 |
| Genotoxic carcinogenicity mutagenicity | 2 |
| Surechembl | 0 |
| Nonbiodegradable | 1 |
| Skin sensitization | 4 |
| Acute aquatic toxicity | 1 |
| Toxicophores | 1 |
| Qed | 0.204 |
| Synth | 4.306 |
| Fsp3 | 0.6 |
| Mce-18 | 77.05 |
| Natural product-likeness | 1.787 |
| Alarm nmr | 2 |
| Bms | 0 |
| Chelating | 0 |
| Pfizer | 1 |
| Gsk | Rejected |
| Goldentriangle | Rejected |