| General Information | |
|---|---|
| ZINC ID | ZINC000064548782 |
| Molecular Weight (Da) | 477 |
| SMILES | CC1(C)Oc2cc(C3(CCCCCCBr)CCCC3)cc(O)c2[C@@H]2CC(=O)CC[C@H]21 |
| Molecular Formula | C26Br1O3 |
| Action | Agonist |
| Physicochemical Details | |
|---|---|
| Molar Refractivity | 125.276 |
| HBA | 3 |
| HBD | 1 |
| Rotatable Bonds | 7 |
| Heavy Atoms | 30 |
| LogP | 6.554 |
| Activity (Ki) in nM | 1.585 |
| Polar Surface Area (PSA) | 46.53 |
| 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 | 2.349 |
| Pharmacokinetic Properties (SwissADME) | |
|---|---|
| Number of aromatic heavy atoms | 6 |
| Fraction csp3 | 0.73 |
| Ilogp | 4.13 |
| Xlogp3 | 7.15 |
| Wlogp | 7.17 |
| Mlogp | 4.87 |
| Silicos-it log p | 7.43 |
| Consensus log p | 6.15 |
| Esol log s | -6.99 |
| Esol solubility (mg/ml) | 0.0000488 |
| Esol solubility (mol/l) | 0.0000001 |
| Esol class | Poorly sol |
| Ali log s | -7.95 |
| Ali solubility (mg/ml) | 0.00000538 |
| Ali solubility (mol/l) | 1.13E-08 |
| Ali class | Poorly sol |
| Silicos-it logsw | -8.2 |
| Silicos-it solubility (mg/ml) | 0.00000304 |
| Silicos-it solubility (mol/l) | 6.37E-09 |
| Silicos-it class | Poorly soluble |
| Pgp substrate | |
| Log kp (cm/s) | -4.14 |
| 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 | 1 |
| Leadlikeness number of violations | 2 |
| Synthetic accessibility | 4.7 |
| Pharmacokinetic Properties (ADMETLab) | |
|---|---|
| Logs | -3.673 |
| Logd | 5.326 |
| Logp | 7.718 |
| F (20%) | 0.994 |
| F (30%) | 0.997 |
| Mdck | 1.04E-05 |
| Ppb | 0.9878 |
| Vdss | 1.582 |
| Fu | 0.0142 |
| Cyp1a2-inh | 0.103 |
| Cyp1a2-sub | 0.881 |
| Cyp2c19-inh | 0.541 |
| Cyp2c19-sub | 0.693 |
| Cl | 2.067 |
| T12 | 0.097 |
| H-ht | 0.631 |
| Dili | 0.113 |
| Roa | 0.781 |
| Fdamdd | 0.932 |
| Skinsen | 0.056 |
| Ec | 0.003 |
| Ei | 0.084 |
| Respiratory | 0.929 |
| Bcf | 1.991 |
| Igc50 | 5.271 |
| Lc50 | 6.139 |
| Lc50dm | 5.905 |
| Nr-ar | 0.069 |
| Nr-ar-lbd | 0.011 |
| Nr-ahr | 0.782 |
| Nr-aromatase | 0.774 |
| Nr-er | 0.522 |
| Nr-er-lbd | 0.144 |
| Nr-ppar-gamma | 0.972 |
| Sr-are | 0.842 |
| Sr-atad5 | 0.008 |
| Sr-hse | 0.895 |
| Sr-mmp | 0.969 |
| Sr-p53 | 0.973 |
| Vol | 459.135 |
| Dense | 1.037 |
| Flex | 0.318 |
| Nstereo | 2 |
| Nongenotoxic carcinogenicity | 1 |
| Ld50 oral | 0 |
| Genotoxic carcinogenicity mutagenicity | 4 |
| Surechembl | 0 |
| Nonbiodegradable | 1 |
| Skin sensitization | 4 |
| Acute aquatic toxicity | 2 |
| Toxicophores | 2 |
| Qed | 0.334 |
| Synth | 3.837 |
| Fsp3 | 0.731 |
| Mce-18 | 87.222 |
| Natural product-likeness | 1.881 |
| Alarm nmr | 1 |
| Bms | 1 |
| Chelating | 0 |
| Pfizer | 2 |
| Gsk | Rejected |
| Goldentriangle | Rejected |