| General Information | |
|---|---|
| ZINC ID | ZINC000066252666 |
| Molecular Weight (Da) | 421 |
| SMILES | FC1(F)CCN(Cc2cccc(-c3nc(-c4cccc(C(F)(F)F)c4)c[nH]3)c2)CC1 |
| Molecular Formula | C22F5N3 |
| Action | Agonist |
| Physicochemical Details | |
|---|---|
| Molar Refractivity | 104.985 |
| HBA | 1 |
| HBD | 1 |
| Rotatable Bonds | 5 |
| Heavy Atoms | 30 |
| LogP | 4.956 |
| 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 | - |
| Glucocorticoid receptor binding | + |
| Thyroid receptor binding | + |
| Androgen receptor binding | + |
| Plasma protein binding | 1.137 |
| Pharmacokinetic Properties (SwissADME) | |
|---|---|
| Number of aromatic heavy atoms | 17 |
| Fraction csp3 | 0.32 |
| Ilogp | 3.26 |
| Xlogp3 | 5.26 |
| Wlogp | 7.45 |
| Mlogp | 4.31 |
| Silicos-it log p | 6.38 |
| Consensus log p | 5.33 |
| Esol log s | -5.86 |
| Esol solubility (mg/ml) | 0.000587 |
| Esol solubility (mol/l) | 0.00000139 |
| Esol class | Moderately |
| Ali log s | -5.68 |
| Ali solubility (mg/ml) | 0.000881 |
| Ali solubility (mol/l) | 0.00000209 |
| Ali class | Moderately |
| Silicos-it logsw | -8.73 |
| Silicos-it solubility (mg/ml) | 0.00000077 |
| Silicos-it solubility (mol/l) | 1.84E-09 |
| Silicos-it class | Poorly soluble |
| Pgp substrate | |
| Log kp (cm/s) | -5.14 |
| 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 | 3.08 |
| Pharmacokinetic Properties (ADMETLab) | |
|---|---|
| Logs | -5.536 |
| Logd | 4.536 |
| Logp | 4.853 |
| F (20%) | 0.016 |
| F (30%) | 0.101 |
| Mdck | 7.23E-06 |
| Ppb | 0.9719 |
| Vdss | 2.461 |
| Fu | 0.0252 |
| Cyp1a2-inh | 0.514 |
| Cyp1a2-sub | 0.86 |
| Cyp2c19-inh | 0.414 |
| Cyp2c19-sub | 0.104 |
| Cl | 9.447 |
| T12 | 0.04 |
| H-ht | 0.585 |
| Dili | 0.187 |
| Roa | 0.787 |
| Fdamdd | 0.948 |
| Skinsen | 0.136 |
| Ec | 0.003 |
| Ei | 0.011 |
| Respiratory | 0.883 |
| Bcf | 1.905 |
| Igc50 | 4.645 |
| Lc50 | 6.228 |
| Lc50dm | 6.492 |
| Nr-ar | 0.014 |
| Nr-ar-lbd | 0.021 |
| Nr-ahr | 0.216 |
| Nr-aromatase | 0.953 |
| Nr-er | 0.405 |
| Nr-er-lbd | 0.031 |
| Nr-ppar-gamma | 0.023 |
| Sr-are | 0.637 |
| Sr-atad5 | 0.013 |
| Sr-hse | 0.575 |
| Sr-mmp | 0.321 |
| Sr-p53 | 0.508 |
| Vol | 397.079 |
| Dense | 1.061 |
| Flex | 0.217 |
| 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 | 0.525 |
| Synth | 2.753 |
| Fsp3 | 0.318 |
| Mce-18 | 58.621 |
| Natural product-likeness | -1.195 |
| Alarm nmr | 0 |
| Bms | 0 |
| Chelating | 0 |
| Pfizer | 2 |
| Gsk | Rejected |
| Goldentriangle | Accepted |