| General Information | |
|---|---|
| ZINC ID | ZINC000019360739 |
| Molecular Weight (Da) | 405 |
| SMILES | Fc1ccc(C(c2ccc(F)cc2)N2CCN(C/C=C/c3ccccc3)CC2)cc1 |
| Molecular Formula | C26F2N2 |
| Action | Antagonist |
| Physicochemical Details | |
|---|---|
| Molar Refractivity | 120.298 |
| HBA | 0 |
| HBD | 0 |
| Rotatable Bonds | 6 |
| Heavy Atoms | 30 |
| LogP | 5.935 |
| Activity (Ki) in nM | 2398.83 |
| Polar Surface Area (PSA) | 6.48 |
| 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 | 0.896 |
| Pharmacokinetic Properties (SwissADME) | |
|---|---|
| Number of aromatic heavy atoms | 18 |
| Fraction csp3 | 0.23 |
| Ilogp | 4.54 |
| Xlogp3 | 5.78 |
| Wlogp | 5.03 |
| Mlogp | 5.18 |
| Silicos-it log p | 5.97 |
| Consensus log p | 5.3 |
| Esol log s | -6.04 |
| Esol solubility (mg/ml) | 0.000371 |
| Esol solubility (mol/l) | 0.00000091 |
| Esol class | Poorly sol |
| Ali log s | -5.69 |
| Ali solubility (mg/ml) | 0.000835 |
| Ali solubility (mol/l) | 0.00000206 |
| Ali class | Moderately |
| Silicos-it logsw | -8.23 |
| Silicos-it solubility (mg/ml) | 0.00000237 |
| Silicos-it solubility (mol/l) | 5.86E-09 |
| Silicos-it class | Poorly soluble |
| Pgp substrate | |
| Log kp (cm/s) | -4.66 |
| 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 | 0 |
| Leadlikeness number of violations | 2 |
| Synthetic accessibility | 3.11 |
| Pharmacokinetic Properties (ADMETLab) | |
|---|---|
| Logs | -3.178 |
| Logd | 4.478 |
| Logp | 4.943 |
| F (20%) | 0.006 |
| F (30%) | 0.011 |
| Mdck | - |
| Ppb | 97.33% |
| Vdss | 1.999 |
| Fu | 2.86% |
| Cyp1a2-inh | 0.441 |
| Cyp1a2-sub | 0.915 |
| Cyp2c19-inh | 0.665 |
| Cyp2c19-sub | 0.324 |
| Cl | 10.138 |
| T12 | 0.007 |
| H-ht | 0.674 |
| Dili | 0.04 |
| Roa | 0.847 |
| Fdamdd | 0.912 |
| Skinsen | 0.082 |
| Ec | 0.003 |
| Ei | 0.011 |
| Respiratory | 0.923 |
| Bcf | 2.482 |
| Igc50 | 4.571 |
| Lc50 | 5.794 |
| Lc50dm | 7.083 |
| Nr-ar | 0.029 |
| Nr-ar-lbd | 0.01 |
| Nr-ahr | 0.002 |
| Nr-aromatase | 0.156 |
| Nr-er | 0.238 |
| Nr-er-lbd | 0.011 |
| Nr-ppar-gamma | 0.005 |
| Sr-are | 0.871 |
| Sr-atad5 | 0.007 |
| Sr-hse | 0.014 |
| Sr-mmp | 0.282 |
| Sr-p53 | 0.027 |
| Vol | 431.79 |
| Dense | 0.936 |
| Flex | 0.24 |
| Nstereo | 0 |
| Nongenotoxic carcinogenicity | 1 |
| Ld50 oral | 0 |
| Genotoxic carcinogenicity mutagenicity | 0 |
| Surechembl | 0 |
| Nonbiodegradable | 1 |
| Skin sensitization | 1 |
| Acute aquatic toxicity | - |
| Toxicophores | 0 |
| Qed | 0.544 |
| Synth | 2.133 |
| Fsp3 | 0.231 |
| Mce-18 | 45 |
| Natural product-likeness | -0.985 |
| Alarm nmr | 0 |
| Bms | 0 |
| Chelating | 0 |
| Pfizer | - |
| Gsk | Rejected |
| Goldentriangle | Accepted |