| General Information | |
|---|---|
| ZINC ID | ZINC000299861918 |
| Molecular Weight (Da) | 451 |
| SMILES | O=C(Nc1cc(C(F)(F)F)on1)N1CCCN(C(=O)c2ccc(C(F)(F)F)cn2)CC1 |
| Molecular Formula | C17F6N5O3 |
| Action | Agonist |
| Physicochemical Details | |
|---|---|
| Molar Refractivity | 93.666 |
| HBA | 5 |
| HBD | 1 |
| Rotatable Bonds | 5 |
| Heavy Atoms | 31 |
| LogP | 3.497 |
| Activity (Ki) in nM | 5.012 |
| Polar Surface Area (PSA) | 91.57 |
| 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 | 0.76037079 |
| Pharmacokinetic Properties (SwissADME) | |
|---|---|
| Number of aromatic heavy atoms | 11 |
| Fraction csp3 | 0.41 |
| Ilogp | 2.04 |
| Xlogp3 | 2.24 |
| Wlogp | 4.84 |
| Mlogp | 1.9 |
| Silicos-it log p | 2.25 |
| Consensus log p | 2.65 |
| Esol log s | -3.85 |
| Esol solubility (mg/ml) | 0.0638 |
| Esol solubility (mol/l) | 0.000141 |
| Esol class | Soluble |
| Ali log s | -3.8 |
| Ali solubility (mg/ml) | 0.0718 |
| Ali solubility (mol/l) | 0.000159 |
| Ali class | Soluble |
| Silicos-it logsw | -5.04 |
| Silicos-it solubility (mg/ml) | 0.00412 |
| Silicos-it solubility (mol/l) | 0.00000912 |
| Silicos-it class | Moderately soluble |
| Pgp substrate | |
| Log kp (cm/s) | -7.46 |
| Lipinski number of violations | 0 |
| 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 | 1 |
| Synthetic accessibility | 3.35 |
| Pharmacokinetic Properties (ADMETLab) | |
|---|---|
| Logs | -2.771 |
| Logd | 2.84 |
| Logp | 2.567 |
| F (20%) | 0.005 |
| F (30%) | 0.637 |
| Mdck | 8.29E-06 |
| Ppb | 0.9031 |
| Vdss | 1.435 |
| Fu | 0.0842 |
| Cyp1a2-inh | 0.312 |
| Cyp1a2-sub | 0.86 |
| Cyp2c19-inh | 0.601 |
| Cyp2c19-sub | 0.303 |
| Cl | 2.839 |
| T12 | 0.125 |
| H-ht | 0.995 |
| Dili | 0.977 |
| Roa | 0.981 |
| Fdamdd | 0.933 |
| Skinsen | 0.105 |
| Ec | 0.003 |
| Ei | 0.01 |
| Respiratory | 0.973 |
| Bcf | 0.956 |
| Igc50 | 2.33 |
| Lc50 | 3.532 |
| Lc50dm | 5.042 |
| Nr-ar | 0.285 |
| Nr-ar-lbd | 0.009 |
| Nr-ahr | 0.215 |
| Nr-aromatase | 0.056 |
| Nr-er | 0.279 |
| Nr-er-lbd | 0.018 |
| Nr-ppar-gamma | 0.017 |
| Sr-are | 0.721 |
| Sr-atad5 | 0.011 |
| Sr-hse | 0.018 |
| Sr-mmp | 0.061 |
| Sr-p53 | 0.464 |
| Vol | 376.223 |
| Dense | 1.199 |
| Flex | 0.286 |
| Nstereo | 0 |
| Nongenotoxic carcinogenicity | 0 |
| Ld50 oral | 0 |
| Genotoxic carcinogenicity mutagenicity | 0 |
| Surechembl | 1 |
| Nonbiodegradable | 2 |
| Skin sensitization | 0 |
| Acute aquatic toxicity | 2 |
| Toxicophores | 0 |
| Qed | 0.675 |
| Synth | 3.274 |
| Fsp3 | 0.412 |
| Mce-18 | 55.583 |
| Natural product-likeness | -1.252 |
| Alarm nmr | 2 |
| Bms | 0 |
| Chelating | 0 |
| Pfizer | 2 |
| Gsk | Rejected |
| Goldentriangle | Accepted |