| General Information | |
|---|---|
| ZINC ID | ZINC000096270883 |
| Molecular Weight (Da) | 415 |
| SMILES | CCCCCc1cc(OC)c2cc(Cc3ccc(Br)cc3)c(=O)oc2c1 |
| Molecular Formula | C22Br1O3 |
| Action | Antagonist |
| Physicochemical Details | |
|---|---|
| Molar Refractivity | 106.989 |
| HBA | 3 |
| HBD | 0 |
| Rotatable Bonds | 7 |
| Heavy Atoms | 26 |
| LogP | 7.029 |
| Activity (Ki) in nM | 575.44 |
| Polar Surface Area (PSA) | 39.44 |
| 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 | 1.17272353 |
| Pharmacokinetic Properties (SwissADME) | |
|---|---|
| Number of aromatic heavy atoms | 16 |
| Fraction csp3 | 0.32 |
| Ilogp | 4.58 |
| Xlogp3 | 6.92 |
| Wlogp | 5.89 |
| Mlogp | 4.7 |
| Silicos-it log p | 7.12 |
| Consensus log p | 5.84 |
| Esol log s | -6.77 |
| Esol solubility (mg/ml) | 7.09E-05 |
| Esol solubility (mol/l) | 1.71E-07 |
| Esol class | Poorly sol |
| Ali log s | -7.56 |
| Ali solubility (mg/ml) | 1.14E-05 |
| Ali solubility (mol/l) | 2.75E-08 |
| Ali class | Poorly sol |
| Silicos-it logsw | -9.43 |
| Silicos-it solubility (mg/ml) | 1.55E-07 |
| Silicos-it solubility (mol/l) | 3.74E-10 |
| Silicos-it class | Poorly soluble |
| Pgp substrate | |
| Log kp (cm/s) | -3.92 |
| 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 | 3.67 |
| Pharmacokinetic Properties (ADMETLab) | |
|---|---|
| Logs | -7.251 |
| Logd | 4.537 |
| Logp | 6.634 |
| F (20%) | 0.002 |
| F (30%) | 0.006 |
| Mdck | 1.30E-05 |
| Ppb | 1.0012 |
| Vdss | 0.72 |
| Fu | 0.0067 |
| Cyp1a2-inh | 0.606 |
| Cyp1a2-sub | 0.799 |
| Cyp2c19-inh | 0.922 |
| Cyp2c19-sub | 0.197 |
| Cl | 2.627 |
| T12 | 0.102 |
| H-ht | 0.263 |
| Dili | 0.94 |
| Roa | 0.627 |
| Fdamdd | 0.923 |
| Skinsen | 0.216 |
| Ec | 0.004 |
| Ei | 0.591 |
| Respiratory | 0.044 |
| Bcf | 3.183 |
| Igc50 | 5.362 |
| Lc50 | 6.331 |
| Lc50dm | 6.719 |
| Nr-ar | 0.569 |
| Nr-ar-lbd | 0.004 |
| Nr-ahr | 0.51 |
| Nr-aromatase | 0.315 |
| Nr-er | 0.406 |
| Nr-er-lbd | 0.009 |
| Nr-ppar-gamma | 0.49 |
| Sr-are | 0.382 |
| Sr-atad5 | 0.092 |
| Sr-hse | 0.075 |
| Sr-mmp | 0.759 |
| Sr-p53 | 0.439 |
| Vol | 387.961 |
| Dense | 1.067 |
| Flex | 18 |
| Nstereo | 0.389 |
| Nongenotoxic carcinogenicity | 0 |
| Ld50 oral | 1 |
| Genotoxic carcinogenicity mutagenicity | 0 |
| Surechembl | 1 |
| Nonbiodegradable | 0 |
| Skin sensitization | 0 |
| Acute aquatic toxicity | 0 |
| Toxicophores | 1 |
| Qed | 1 |
| Synth | 0.357 |
| Fsp3 | 2.254 |
| Mce-18 | 0.318 |
| Natural product-likeness | 17 |
| Alarm nmr | 0.455 |
| Bms | 2 |
| Chelating | 0 |
| Pfizer | 0 |
| Gsk | Rejected |
| Goldentriangle | Rejected |