| General Information | |
|---|---|
| ZINC ID | ZINC000013557656 |
| Molecular Weight (Da) | 375 |
| SMILES | CC1=CC[C@@H]2[C@@H](C1)c1c(O)cc(CC#CCBr)cc1OC2(C)C |
| Molecular Formula | C20Br1O2 |
| Action | Partial Agonist |
| Physicochemical Details | |
|---|---|
| Molar Refractivity | 93.179 |
| HBA | 2 |
| HBD | 1 |
| Rotatable Bonds | 2 |
| Heavy Atoms | 23 |
| LogP | 5.564 |
| Activity (Ki) in nM | 144.544 |
| 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 | 0.87925779 |
| Pharmacokinetic Properties (SwissADME) | |
|---|---|
| Number of aromatic heavy atoms | 6 |
| Fraction csp3 | 0.5 |
| Ilogp | 3.77 |
| Xlogp3 | 6.24 |
| Wlogp | 5.02 |
| Mlogp | 4.42 |
| Silicos-it log p | 5.23 |
| Consensus log p | 4.94 |
| Esol log s | -6.23 |
| Esol solubility (mg/ml) | 0.000224 |
| Esol solubility (mol/l) | 0.00000059 |
| Esol class | Poorly sol |
| Ali log s | -6.65 |
| Ali solubility (mg/ml) | 0.000085 |
| Ali solubility (mol/l) | 0.00000022 |
| Ali class | Poorly sol |
| Silicos-it logsw | -5.63 |
| Silicos-it solubility (mg/ml) | 0.000882 |
| Silicos-it solubility (mol/l) | 0.00000235 |
| Silicos-it class | Moderately soluble |
| Pgp substrate | |
| Log kp (cm/s) | -4.16 |
| Lipinski number of violations | 1 |
| Ghose number of violations | 0 |
| Veber number of violations | 0 |
| Egan number of violations | 0 |
| Muegge number of violations | 1 |
| Bioavailability score | 0.55 |
| Pains number of alerts | 0 |
| Brenk number of alerts | 3 |
| Leadlikeness number of violations | 2 |
| Synthetic accessibility | 4.2 |
| Pharmacokinetic Properties (ADMETLab) | |
|---|---|
| Logs | -4.501 |
| Logd | 4.769 |
| Logp | 6.502 |
| F (20%) | 0.684 |
| F (30%) | 0.592 |
| Mdck | - |
| Ppb | 98.62% |
| Vdss | 5.096 |
| Fu | 1.43% |
| Cyp1a2-inh | 0.462 |
| Cyp1a2-sub | 0.84 |
| Cyp2c19-inh | 0.963 |
| Cyp2c19-sub | 0.775 |
| Cl | 4.619 |
| T12 | 0.169 |
| H-ht | 0.911 |
| Dili | 0.89 |
| Roa | 0.526 |
| Fdamdd | 0.963 |
| Skinsen | 0.843 |
| Ec | 0.102 |
| Ei | 0.319 |
| Respiratory | 0.979 |
| Bcf | 2.513 |
| Igc50 | 5.227 |
| Lc50 | 6.599 |
| Lc50dm | 6.27 |
| Nr-ar | 0.027 |
| Nr-ar-lbd | 0.023 |
| Nr-ahr | 0.913 |
| Nr-aromatase | 0.81 |
| Nr-er | 0.309 |
| Nr-er-lbd | 0.065 |
| Nr-ppar-gamma | 0.859 |
| Sr-are | 0.796 |
| Sr-atad5 | 0.039 |
| Sr-hse | 0.788 |
| Sr-mmp | 0.898 |
| Sr-p53 | 0.878 |
| Vol | 349.852 |
| Dense | 1.069 |
| Flex | 0.059 |
| Nstereo | 2 |
| Nongenotoxic carcinogenicity | 1 |
| Ld50 oral | 0 |
| Genotoxic carcinogenicity mutagenicity | 3 |
| Surechembl | 0 |
| Nonbiodegradable | 0 |
| Skin sensitization | 3 |
| Acute aquatic toxicity | - |
| Toxicophores | 5 |
| Qed | 0.428 |
| Synth | 4.038 |
| Fsp3 | 0.5 |
| Mce-18 | 63.333 |
| Natural product-likeness | 2.295 |
| Alarm nmr | 1 |
| Bms | 1 |
| Chelating | 0 |
| Pfizer | - |
| Gsk | Rejected |
| Goldentriangle | Accepted |