| General Information | |
|---|---|
| ZINC ID | ZINC000064448624 |
| Molecular Weight (Da) | 405 |
| SMILES | CCCCC(C)(C)c1cc(Br)c2c(c1)OC(C)(C)[C@@H]1CC=C(C)C[C@@H]21 |
| Molecular Formula | C23Br1O1 |
| Action | Agonist |
| Physicochemical Details | |
|---|---|
| Molar Refractivity | 111.398 |
| HBA | 1 |
| HBD | 0 |
| Rotatable Bonds | 4 |
| Heavy Atoms | 25 |
| LogP | 7.558 |
| Activity (Ki) in nM | 70.795 |
| Polar Surface Area (PSA) | 9.23 |
| 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 | 1.21771383 |
| Pharmacokinetic Properties (SwissADME) | |
|---|---|
| Number of aromatic heavy atoms | 6 |
| Fraction csp3 | 0.65 |
| Ilogp | 4.81 |
| Xlogp3 | 9.92 |
| Wlogp | 7.53 |
| Mlogp | 6.07 |
| Silicos-it log p | 7.04 |
| Consensus log p | 7.07 |
| Esol log s | -8.52 |
| Esol solubility (mg/ml) | 0.00000123 |
| Esol solubility (mol/l) | 3.04E-09 |
| Esol class | Poorly sol |
| Ali log s | -10.04 |
| Ali solubility (mg/ml) | 3.71E-08 |
| Ali solubility (mol/l) | 9.14E-11 |
| Ali class | Insoluble |
| Silicos-it logsw | -7.71 |
| Silicos-it solubility (mg/ml) | 0.00000789 |
| Silicos-it solubility (mol/l) | 1.95E-08 |
| Silicos-it class | Poorly soluble |
| Pgp substrate | |
| Log kp (cm/s) | -1.73 |
| Lipinski number of violations | 1 |
| Ghose number of violations | 1 |
| Veber number of violations | 0 |
| Egan number of violations | 1 |
| Muegge number of violations | 2 |
| Bioavailability score | 0.55 |
| Pains number of alerts | 0 |
| Brenk number of alerts | 1 |
| Leadlikeness number of violations | 2 |
| Synthetic accessibility | 4.59 |
| Pharmacokinetic Properties (ADMETLab) | |
|---|---|
| Logs | -6.616 |
| Logd | 6.164 |
| Logp | 9.226 |
| F (20%) | 0.961 |
| F (30%) | 0.95 |
| Mdck | 7.76E-06 |
| Ppb | 1.0066 |
| Vdss | 5.989 |
| Fu | 0.035 |
| Cyp1a2-inh | 0.107 |
| Cyp1a2-sub | 0.631 |
| Cyp2c19-inh | 0.685 |
| Cyp2c19-sub | 0.907 |
| Cl | 2.597 |
| T12 | 0.034 |
| H-ht | 0.906 |
| Dili | 0.412 |
| Roa | 0.185 |
| Fdamdd | 0.942 |
| Skinsen | 0.437 |
| Ec | 0.061 |
| Ei | 0.751 |
| Respiratory | 0.11 |
| Bcf | 3.418 |
| Igc50 | 5.318 |
| Lc50 | 6.582 |
| Lc50dm | 6.538 |
| Nr-ar | 0.216 |
| Nr-ar-lbd | 0.005 |
| Nr-ahr | 0.033 |
| Nr-aromatase | 0.722 |
| Nr-er | 0.171 |
| Nr-er-lbd | 0.138 |
| Nr-ppar-gamma | 0.031 |
| Sr-are | 0.396 |
| Sr-atad5 | 0.004 |
| Sr-hse | 0.062 |
| Sr-mmp | 0.829 |
| Sr-p53 | 0.178 |
| Vol | 398.223 |
| Dense | 1.015 |
| Flex | 0.25 |
| Nstereo | 2 |
| Nongenotoxic carcinogenicity | 1 |
| Ld50 oral | 0 |
| Genotoxic carcinogenicity mutagenicity | 0 |
| Surechembl | 0 |
| Nonbiodegradable | 1 |
| Skin sensitization | 0 |
| Acute aquatic toxicity | 1 |
| Toxicophores | 0 |
| Qed | 0.471 |
| Synth | 3.743 |
| Fsp3 | 0.652 |
| Mce-18 | 71.789 |
| Natural product-likeness | 1.354 |
| Alarm nmr | 1 |
| Bms | 0 |
| Chelating | 0 |
| Pfizer | 1 |
| Gsk | Rejected |
| Goldentriangle | Rejected |