| General Information | |
|---|---|
| ZINC ID | ZINC000013819882 |
| Molecular Weight (Da) | 526 |
| SMILES | CCCCCC[C@@]1(c2cc(O)c3c(c2)OC(C)(C)[C@@H]2CC=C(C)C[C@@H]32)CC1(Br)Br |
| Molecular Formula | C25Br2O2 |
| Action | Agonist |
| Physicochemical Details | |
|---|---|
| Molar Refractivity | 128.67 |
| HBA | 2 |
| HBD | 1 |
| Rotatable Bonds | 6 |
| Heavy Atoms | 29 |
| LogP | 7.743 |
| Activity (Ki) in nM | 1 |
| Polar Surface Area (PSA) | 29.46 |
| 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 | - |
| Glucocorticoid receptor binding | + |
| Thyroid receptor binding | + |
| Androgen receptor binding | + |
| Plasma protein binding | 1.08 |
| Pharmacokinetic Properties (SwissADME) | |
|---|---|
| Number of aromatic heavy atoms | 6 |
| Fraction csp3 | 0.68 |
| Ilogp | 5.33 |
| Xlogp3 | 9.74 |
| Wlogp | 8.1 |
| Mlogp | 5.85 |
| Silicos-it log p | 7.72 |
| Consensus log p | 7.35 |
| Esol log s | -9 |
| Esol solubility (mg/ml) | 0.00000053 |
| Esol solubility (mol/l) | 1.01E-09 |
| Esol class | Poorly sol |
| Ali log s | -10.28 |
| Ali solubility (mg/ml) | 2.78E-08 |
| Ali solubility (mol/l) | 5.28E-11 |
| Ali class | Insoluble |
| Silicos-it logsw | -8.65 |
| Silicos-it solubility (mg/ml) | 0.00000116 |
| Silicos-it solubility (mol/l) | 2.21E-09 |
| Silicos-it class | Poorly soluble |
| Pgp substrate | |
| Log kp (cm/s) | -2.6 |
| 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 | 2 |
| Synthetic accessibility | 5.03 |
| Pharmacokinetic Properties (ADMETLab) | |
|---|---|
| Logs | -4.911 |
| Logd | 5.727 |
| Logp | 8.826 |
| F (20%) | 0.855 |
| F (30%) | 0.987 |
| Mdck | 1.04E-05 |
| Ppb | 1.0099 |
| Vdss | 6.986 |
| Fu | 0.0413 |
| Cyp1a2-inh | 0.143 |
| Cyp1a2-sub | 0.591 |
| Cyp2c19-inh | 0.93 |
| Cyp2c19-sub | 0.857 |
| Cl | 2.037 |
| T12 | 0.031 |
| H-ht | 0.795 |
| Dili | 0.075 |
| Roa | 0.529 |
| Fdamdd | 0.965 |
| Skinsen | 0.171 |
| Ec | 0.004 |
| Ei | 0.284 |
| Respiratory | 0.967 |
| Bcf | 2.561 |
| Igc50 | 5.309 |
| Lc50 | 6.536 |
| Lc50dm | 6.507 |
| Nr-ar | 0.014 |
| Nr-ar-lbd | 0.76 |
| Nr-ahr | 0.314 |
| Nr-aromatase | 0.938 |
| Nr-er | 0.532 |
| Nr-er-lbd | 0.782 |
| Nr-ppar-gamma | 0.969 |
| Sr-are | 0.953 |
| Sr-atad5 | 0.772 |
| Sr-hse | 0.979 |
| Sr-mmp | 0.975 |
| Sr-p53 | 0.988 |
| Vol | 452.332 |
| Dense | 1.159 |
| Flex | 0.316 |
| Nstereo | 3 |
| Nongenotoxic carcinogenicity | 1 |
| Ld50 oral | 0 |
| Genotoxic carcinogenicity mutagenicity | 2 |
| Surechembl | 0 |
| Nonbiodegradable | 0 |
| Skin sensitization | 2 |
| Acute aquatic toxicity | 1 |
| Toxicophores | 1 |
| Qed | 0.231 |
| Synth | 4.266 |
| Fsp3 | 0.68 |
| Mce-18 | 94.667 |
| Natural product-likeness | 1.91 |
| Alarm nmr | 1 |
| Bms | 0 |
| Chelating | 0 |
| Pfizer | 1 |
| Gsk | Rejected |
| Goldentriangle | Rejected |