| General Information | |
|---|---|
| ZINC ID | ZINC000064448691 |
| Molecular Weight (Da) | 433 |
| SMILES | CCCCCCC(C)(C)c1cc(Br)c2c(c1)OC(C)(C)[C@@H]1CC=C(C)C[C@@H]21 |
| Molecular Formula | C25Br1O1 |
| Action | Agonist |
| Physicochemical Details | |
|---|---|
| Molar Refractivity | 120.6 |
| HBA | 1 |
| HBD | 0 |
| Rotatable Bonds | 6 |
| Heavy Atoms | 27 |
| LogP | 8.47 |
| Activity (Ki) in nM | 15.136 |
| 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 | 1.23115599 |
| Pharmacokinetic Properties (SwissADME) | |
|---|---|
| Number of aromatic heavy atoms | 6 |
| Fraction csp3 | 0.68 |
| Ilogp | 5.35 |
| Xlogp3 | 11.01 |
| Wlogp | 8.31 |
| Mlogp | 6.48 |
| Silicos-it log p | 7.84 |
| Consensus log p | 7.8 |
| Esol log s | -9.23 |
| Esol solubility (mg/ml) | 0.00000025 |
| Esol solubility (mol/l) | 5.86E-10 |
| Esol class | Poorly sol |
| Ali log s | -11.17 |
| Ali solubility (mg/ml) | 2.93E-09 |
| Ali solubility (mol/l) | 6.76E-12 |
| Ali class | Insoluble |
| Silicos-it logsw | -8.49 |
| Silicos-it solubility (mg/ml) | 0.00000139 |
| Silicos-it solubility (mol/l) | 3.21E-09 |
| Silicos-it class | Poorly soluble |
| Pgp substrate | |
| Log kp (cm/s) | -1.13 |
| 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 | 4.82 |
| Pharmacokinetic Properties (ADMETLab) | |
|---|---|
| Logs | -6.838 |
| Logd | 6.357 |
| Logp | 10 |
| F (20%) | 0.987 |
| F (30%) | 0.969 |
| Mdck | 6.68E-06 |
| Ppb | 1.0107 |
| Vdss | 6.401 |
| Fu | 0.0332 |
| Cyp1a2-inh | 0.079 |
| Cyp1a2-sub | 0.503 |
| Cyp2c19-inh | 0.602 |
| Cyp2c19-sub | 0.881 |
| Cl | 2.694 |
| T12 | 0.022 |
| H-ht | 0.908 |
| Dili | 0.458 |
| Roa | 0.208 |
| Fdamdd | 0.939 |
| Skinsen | 0.683 |
| Ec | 0.071 |
| Ei | 0.785 |
| Respiratory | 0.111 |
| Bcf | 3.071 |
| Igc50 | 5.519 |
| Lc50 | 6.737 |
| Lc50dm | 6.532 |
| Nr-ar | 0.187 |
| Nr-ar-lbd | 0.005 |
| Nr-ahr | 0.03 |
| Nr-aromatase | 0.677 |
| Nr-er | 0.22 |
| Nr-er-lbd | 0.122 |
| Nr-ppar-gamma | 0.039 |
| Sr-are | 0.428 |
| Sr-atad5 | 0.003 |
| Sr-hse | 0.055 |
| Sr-mmp | 0.781 |
| Sr-p53 | 0.15 |
| Vol | 432.815 |
| Dense | 0.999 |
| Flex | 0.375 |
| 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 | 0.324 |
| Synth | 3.697 |
| Fsp3 | 0.68 |
| Mce-18 | 71.238 |
| Natural product-likeness | 1.417 |
| Alarm nmr | 1 |
| Bms | 0 |
| Chelating | 0 |
| Pfizer | 1 |
| Gsk | Rejected |
| Goldentriangle | Rejected |