| General Information | |
|---|---|
| ZINC ID | ZINC000066252702 |
| Molecular Weight (Da) | 404 |
| SMILES | FC1CCN(Cc2cccc(-c3nc(-c4cccc(Cl)c4Cl)c[nH]3)c2)CC1 |
| Molecular Formula | C21Cl2F1N3 |
| Action | Agonist |
| Physicochemical Details | |
|---|---|
| Molar Refractivity | 109.051 |
| HBA | 1 |
| HBD | 1 |
| Rotatable Bonds | 4 |
| Heavy Atoms | 27 |
| LogP | 4.894 |
| Activity (Ki) in nM | 5.012 |
| Polar Surface Area (PSA) | 31.92 |
| 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 | 0 |
| Glucocorticoid receptor binding | + |
| Thyroid receptor binding | + |
| Androgen receptor binding | + |
| Plasma protein binding | 0.89225745 |
| Pharmacokinetic Properties (SwissADME) | |
|---|---|
| Number of aromatic heavy atoms | 17 |
| Fraction csp3 | 0.29 |
| Ilogp | 3.48 |
| Xlogp3 | 5.38 |
| Wlogp | 5.87 |
| Mlogp | 4.36 |
| Silicos-it log p | 6.21 |
| Consensus log p | 5.06 |
| Esol log s | -5.94 |
| Esol solubility (mg/ml) | 0.000466 |
| Esol solubility (mol/l) | 0.00000115 |
| Esol class | Moderately |
| Ali log s | -5.8 |
| Ali solubility (mg/ml) | 0.000634 |
| Ali solubility (mol/l) | 0.00000157 |
| Ali class | Moderately |
| Silicos-it logsw | -8.6 |
| Silicos-it solubility (mg/ml) | 0.00000102 |
| Silicos-it solubility (mol/l) | 2.53E-09 |
| Silicos-it class | Poorly soluble |
| Pgp substrate | |
| Log kp (cm/s) | -4.95 |
| Lipinski number of violations | 1 |
| Ghose number of violations | 1 |
| 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 | 2.94 |
| Pharmacokinetic Properties (ADMETLab) | |
|---|---|
| Logs | -5.895 |
| Logd | 4.646 |
| Logp | 5.536 |
| F (20%) | 0.013 |
| F (30%) | 0.033 |
| Mdck | 1.52E-05 |
| Ppb | 0.9798 |
| Vdss | 3.517 |
| Fu | 0.0237 |
| Cyp1a2-inh | 0.907 |
| Cyp1a2-sub | 0.673 |
| Cyp2c19-inh | 0.815 |
| Cyp2c19-sub | 0.067 |
| Cl | 9.249 |
| T12 | 0.047 |
| H-ht | 0.325 |
| Dili | 0.803 |
| Roa | 0.421 |
| Fdamdd | 0.895 |
| Skinsen | 0.19 |
| Ec | 0.003 |
| Ei | 0.012 |
| Respiratory | 0.612 |
| Bcf | 3.374 |
| Igc50 | 5.022 |
| Lc50 | 6.469 |
| Lc50dm | 6.268 |
| Nr-ar | 0.029 |
| Nr-ar-lbd | 0.01 |
| Nr-ahr | 0.311 |
| Nr-aromatase | 0.937 |
| Nr-er | 0.095 |
| Nr-er-lbd | 0.006 |
| Nr-ppar-gamma | 0.004 |
| Sr-are | 0.542 |
| Sr-atad5 | 0.026 |
| Sr-hse | 0.723 |
| Sr-mmp | 0.283 |
| Sr-p53 | 0.026 |
| Vol | 385.935 |
| Dense | 1.044 |
| Flex | 0.174 |
| Nstereo | 0 |
| Nongenotoxic carcinogenicity | 1 |
| Ld50 oral | 0 |
| Genotoxic carcinogenicity mutagenicity | 0 |
| Surechembl | 0 |
| Nonbiodegradable | 1 |
| Skin sensitization | 0 |
| Acute aquatic toxicity | 2 |
| Toxicophores | 0 |
| Qed | 0.58 |
| Synth | 2.704 |
| Fsp3 | 0.286 |
| Mce-18 | 49.778 |
| Natural product-likeness | -1.187 |
| Alarm nmr | 0 |
| Bms | 0 |
| Chelating | 0 |
| Pfizer | 2 |
| Gsk | Rejected |
| Goldentriangle | Accepted |