| General Information | |
|---|---|
| ZINC ID | ZINC000045315144 |
| Molecular Weight (Da) | 389 |
| SMILES | FC(F)(F)c1cc(N2CCCCCC2)ncc1-c1cccc(Cl)c1Cl |
| Molecular Formula | C18Cl2F3N2 |
| Action | Agonist |
| Physicochemical Details | |
|---|---|
| Molar Refractivity | 96.105 |
| HBA | 1 |
| HBD | 0 |
| Rotatable Bonds | 3 |
| Heavy Atoms | 25 |
| LogP | 6.546 |
| Activity (Ki) in nM | 2511.886 |
| Polar Surface Area (PSA) | 16.13 |
| 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 | 1.08758044 |
| Pharmacokinetic Properties (SwissADME) | |
|---|---|
| Number of aromatic heavy atoms | 12 |
| Fraction csp3 | 0.39 |
| Ilogp | 3.48 |
| Xlogp3 | 6.28 |
| Wlogp | 7.23 |
| Mlogp | 5.28 |
| Silicos-it log p | 6.03 |
| Consensus log p | 5.66 |
| Esol log s | -6.37 |
| Esol solubility (mg/ml) | 1.67E-04 |
| Esol solubility (mol/l) | 4.30E-07 |
| Esol class | Poorly sol |
| Ali log s | -6.41 |
| Ali solubility (mg/ml) | 1.53E-04 |
| Ali solubility (mol/l) | 3.92E-07 |
| Ali class | Poorly sol |
| Silicos-it logsw | -7.59 |
| Silicos-it solubility (mg/ml) | 9.89E-06 |
| Silicos-it solubility (mol/l) | 2.54E-08 |
| Silicos-it class | Poorly soluble |
| Pgp substrate | |
| Log kp (cm/s) | -4.22 |
| 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 | 0 |
| Leadlikeness number of violations | 2 |
| Synthetic accessibility | 2.92 |
| Pharmacokinetic Properties (ADMETLab) | |
|---|---|
| Logs | -7.118 |
| Logd | 4.354 |
| Logp | 6.647 |
| F (20%) | 0.047 |
| F (30%) | 0.927 |
| Mdck | 7.26E-06 |
| Ppb | 0.9947 |
| Vdss | 4.173 |
| Fu | 0.01 |
| Cyp1a2-inh | 0.879 |
| Cyp1a2-sub | 0.461 |
| Cyp2c19-inh | 0.797 |
| Cyp2c19-sub | 0.062 |
| Cl | 5.702 |
| T12 | 0.011 |
| H-ht | 0.693 |
| Dili | 0.916 |
| Roa | 0.33 |
| Fdamdd | 0.917 |
| Skinsen | 0.053 |
| Ec | 0.004 |
| Ei | 0.356 |
| Respiratory | 0.743 |
| Bcf | 2.327 |
| Igc50 | 5.223 |
| Lc50 | 6.707 |
| Lc50dm | 6.689 |
| Nr-ar | 0.371 |
| Nr-ar-lbd | 0.163 |
| Nr-ahr | 0.543 |
| Nr-aromatase | 0.81 |
| Nr-er | 0.344 |
| Nr-er-lbd | 0.291 |
| Nr-ppar-gamma | 0.309 |
| Sr-are | 0.865 |
| Sr-atad5 | 0.012 |
| Sr-hse | 0.163 |
| Sr-mmp | 0.489 |
| Sr-p53 | 0.836 |
| Vol | 349.014 |
| Dense | 1.112 |
| Flex | 19 |
| Nstereo | 0.158 |
| Nongenotoxic carcinogenicity | 0 |
| Ld50 oral | 0 |
| Genotoxic carcinogenicity mutagenicity | 0 |
| Surechembl | 1 |
| Nonbiodegradable | 0 |
| Skin sensitization | 3 |
| Acute aquatic toxicity | 0 |
| Toxicophores | 3 |
| Qed | 0 |
| Synth | 0.587 |
| Fsp3 | 2.334 |
| Mce-18 | 0.389 |
| Natural product-likeness | 47.12 |
| Alarm nmr | -1.491 |
| Bms | 1 |
| Chelating | 0 |
| Pfizer | 0 |
| Gsk | Rejected |
| Goldentriangle | Rejected |