| General Information | |
|---|---|
| ZINC ID | ZINC000045340303 |
| Molecular Weight (Da) | 344 |
| SMILES | FC1(F)CCN(c2ccc(-c3cccc(Cl)c3Cl)nn2)CC1 |
| Molecular Formula | C15Cl2F2N3 |
| Action | Agonist |
| Physicochemical Details | |
|---|---|
| Molar Refractivity | 84.483 |
| HBA | 2 |
| HBD | 0 |
| Rotatable Bonds | 2 |
| Heavy Atoms | 22 |
| LogP | 5.013 |
| Activity (Ki) in nM | 15.849 |
| Polar Surface Area (PSA) | 29.02 |
| 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 | 1.04854452 |
| Pharmacokinetic Properties (SwissADME) | |
|---|---|
| Number of aromatic heavy atoms | 12 |
| Fraction csp3 | 0.33 |
| Ilogp | 2.89 |
| Xlogp3 | 4.38 |
| Wlogp | 5.15 |
| Mlogp | 4.15 |
| Silicos-it log p | 4.61 |
| Consensus log p | 4.24 |
| Esol log s | -5 |
| Esol solubility (mg/ml) | 3.40E-03 |
| Esol solubility (mol/l) | 9.89E-06 |
| Esol class | Moderately |
| Ali log s | -4.71 |
| Ali solubility (mg/ml) | 6.78E-03 |
| Ali solubility (mol/l) | 1.97E-05 |
| Ali class | Moderately |
| Silicos-it logsw | -6.64 |
| Silicos-it solubility (mg/ml) | 7.94E-05 |
| Silicos-it solubility (mol/l) | 2.31E-07 |
| Silicos-it class | Poorly soluble |
| Pgp substrate | |
| Log kp (cm/s) | -5.29 |
| Lipinski number of violations | 0 |
| Ghose number of violations | 0 |
| Veber number of violations | 0 |
| Egan number of violations | 0 |
| Muegge number of violations | 0 |
| Bioavailability score | 0.55 |
| Pains number of alerts | 0 |
| Brenk number of alerts | 0 |
| Leadlikeness number of violations | 1 |
| Synthetic accessibility | 2.61 |
| Pharmacokinetic Properties (ADMETLab) | |
|---|---|
| Logs | -5.791 |
| Logd | 3.757 |
| Logp | 4.799 |
| F (20%) | 0.002 |
| F (30%) | 0.086 |
| Mdck | 1.44E-05 |
| Ppb | 0.9691 |
| Vdss | 2.774 |
| Fu | 0.0257 |
| Cyp1a2-inh | 0.956 |
| Cyp1a2-sub | 0.899 |
| Cyp2c19-inh | 0.874 |
| Cyp2c19-sub | 0.15 |
| Cl | 5.512 |
| T12 | 0.024 |
| H-ht | 0.114 |
| Dili | 0.897 |
| Roa | 0.88 |
| Fdamdd | 0.439 |
| Skinsen | 0.223 |
| Ec | 0.006 |
| Ei | 0.719 |
| Respiratory | 0.893 |
| Bcf | 3.409 |
| Igc50 | 4.853 |
| Lc50 | 6.173 |
| Lc50dm | 6.058 |
| Nr-ar | 0.52 |
| Nr-ar-lbd | 0.025 |
| Nr-ahr | 0.097 |
| Nr-aromatase | 0.511 |
| Nr-er | 0.351 |
| Nr-er-lbd | 0.632 |
| Nr-ppar-gamma | 0.274 |
| Sr-are | 0.638 |
| Sr-atad5 | 0.02 |
| Sr-hse | 0.07 |
| Sr-mmp | 0.287 |
| Sr-p53 | 0.34 |
| Vol | 302.056 |
| Dense | 1.136 |
| Flex | 18 |
| Nstereo | 0.111 |
| Nongenotoxic carcinogenicity | 0 |
| Ld50 oral | 1 |
| Genotoxic carcinogenicity mutagenicity | 0 |
| Surechembl | 1 |
| Nonbiodegradable | 0 |
| Skin sensitization | 1 |
| Acute aquatic toxicity | 0 |
| Toxicophores | 2 |
| Qed | 0 |
| Synth | 0.792 |
| Fsp3 | 2.496 |
| Mce-18 | 0.333 |
| Natural product-likeness | 45 |
| Alarm nmr | -1.741 |
| Bms | 1 |
| Chelating | 0 |
| Pfizer | 0 |
| Gsk | Rejected |
| Goldentriangle | Rejected |