| General Information | |
|---|---|
| ZINC ID | ZINC000040422937 |
| Molecular Weight (Da) | 441 |
| SMILES | CC1=CC[C@@H]2[C@@H](C1)c1c(O)cc(C(C)(C)c3ccc(Br)cc3)cc1OC2(C)C |
| Molecular Formula | C25Br1O2 |
| Action | Agonist |
| Physicochemical Details | |
|---|---|
| Molar Refractivity | 119.384 |
| HBA | 2 |
| HBD | 1 |
| Rotatable Bonds | 2 |
| Heavy Atoms | 28 |
| LogP | 6.954 |
| Activity (Ki) in nM | 1.549 |
| 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 | 1.037 |
| Pharmacokinetic Properties (SwissADME) | |
|---|---|
| Number of aromatic heavy atoms | 12 |
| Fraction csp3 | 0.44 |
| Ilogp | 4.24 |
| Xlogp3 | 9.07 |
| Wlogp | 7.09 |
| Mlogp | 5.57 |
| Silicos-it log p | 6.48 |
| Consensus log p | 6.49 |
| Esol log s | -8.48 |
| Esol solubility (mg/ml) | 0.00000148 |
| Esol solubility (mol/l) | 3.34E-09 |
| Esol class | Poorly sol |
| Ali log s | -9.58 |
| Ali solubility (mg/ml) | 0.00000011 |
| Ali solubility (mol/l) | 2.62E-10 |
| Ali class | Poorly sol |
| Silicos-it logsw | -8.02 |
| Silicos-it solubility (mg/ml) | 0.00000423 |
| Silicos-it solubility (mol/l) | 9.59E-09 |
| Silicos-it class | Poorly soluble |
| Pgp substrate | |
| Log kp (cm/s) | -2.55 |
| 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 | 4.43 |
| Pharmacokinetic Properties (ADMETLab) | |
|---|---|
| Logs | -3.832 |
| Logd | 5.26 |
| Logp | 8.244 |
| F (20%) | 0.831 |
| F (30%) | 0.897 |
| Mdck | 1.15E-05 |
| Ppb | 1.0089 |
| Vdss | 6.666 |
| Fu | 0.0314 |
| Cyp1a2-inh | 0.151 |
| Cyp1a2-sub | 0.486 |
| Cyp2c19-inh | 0.827 |
| Cyp2c19-sub | 0.684 |
| Cl | 1.753 |
| T12 | 0.038 |
| H-ht | 0.853 |
| Dili | 0.353 |
| Roa | 0.24 |
| Fdamdd | 0.945 |
| Skinsen | 0.406 |
| Ec | 0.006 |
| Ei | 0.715 |
| Respiratory | 0.298 |
| Bcf | 3.381 |
| Igc50 | 5.246 |
| Lc50 | 6.495 |
| Lc50dm | 6.543 |
| Nr-ar | 0.082 |
| Nr-ar-lbd | 0.005 |
| Nr-ahr | 0.133 |
| Nr-aromatase | 0.848 |
| Nr-er | 0.279 |
| Nr-er-lbd | 0.479 |
| Nr-ppar-gamma | 0.2 |
| Sr-are | 0.767 |
| Sr-atad5 | 0.009 |
| Sr-hse | 0.365 |
| Sr-mmp | 0.967 |
| Sr-p53 | 0.734 |
| Vol | 425.139 |
| Dense | 1.035 |
| Flex | 0.091 |
| Nstereo | 2 |
| Nongenotoxic carcinogenicity | 1 |
| Ld50 oral | 0 |
| Genotoxic carcinogenicity mutagenicity | 0 |
| Surechembl | 0 |
| Nonbiodegradable | 0 |
| Skin sensitization | 1 |
| Acute aquatic toxicity | 1 |
| Toxicophores | 1 |
| Qed | 0.504 |
| Synth | 3.574 |
| Fsp3 | 0.44 |
| Mce-18 | 88.5 |
| Natural product-likeness | 1.318 |
| Alarm nmr | 1 |
| Bms | 0 |
| Chelating | 0 |
| Pfizer | 1 |
| Gsk | Rejected |
| Goldentriangle | Rejected |