| General Information | |
|---|---|
| ZINC ID | ZINC000071330364 |
| Molecular Weight (Da) | 434 |
| SMILES | O=C(c1ccc(OCC(F)(F)F)nc1)N1CC[C@@](O)(c2ccccc2)[C@@H]2CCCC[C@@H]21 |
| Molecular Formula | C23F3N2O3 |
| Action | Agonist |
| Physicochemical Details | |
|---|---|
| Molar Refractivity | 108.886 |
| HBA | 4 |
| HBD | 1 |
| Rotatable Bonds | 5 |
| Heavy Atoms | 31 |
| LogP | 3.933 |
| Activity (Ki) in nM | 15.849 |
| Polar Surface Area (PSA) | 62.66 |
| 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 | 0.75065529 |
| Pharmacokinetic Properties (SwissADME) | |
|---|---|
| Number of aromatic heavy atoms | 12 |
| Fraction csp3 | 0.48 |
| Ilogp | 3.19 |
| Xlogp3 | 4.24 |
| Wlogp | 5.09 |
| Mlogp | 3.15 |
| Silicos-it log p | 3.99 |
| Consensus log p | 3.93 |
| Esol log s | -5.1 |
| Esol solubility (mg/ml) | 3.49E-03 |
| Esol solubility (mol/l) | 8.03E-06 |
| Esol class | Moderately |
| Ali log s | -5.27 |
| Ali solubility (mg/ml) | 2.35E-03 |
| Ali solubility (mol/l) | 5.41E-06 |
| Ali class | Moderately |
| Silicos-it logsw | -6.2 |
| Silicos-it solubility (mg/ml) | 2.75E-04 |
| Silicos-it solubility (mol/l) | 6.32E-07 |
| Silicos-it class | Poorly soluble |
| Pgp substrate | |
| Log kp (cm/s) | -5.94 |
| 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 | 2 |
| Synthetic accessibility | 3.85 |
| Pharmacokinetic Properties (ADMETLab) | |
|---|---|
| Logs | -5.006 |
| Logd | 3.478 |
| Logp | 4.074 |
| F (20%) | 0.006 |
| F (30%) | 0.016 |
| Mdck | 1.77E-05 |
| Ppb | 0.9561 |
| Vdss | 1.464 |
| Fu | 0.0257 |
| Cyp1a2-inh | 0.198 |
| Cyp1a2-sub | 0.678 |
| Cyp2c19-inh | 0.92 |
| Cyp2c19-sub | 0.736 |
| Cl | 3.227 |
| T12 | 0.033 |
| H-ht | 0.951 |
| Dili | 0.789 |
| Roa | 0.31 |
| Fdamdd | 0.849 |
| Skinsen | 0.372 |
| Ec | 0.003 |
| Ei | 0.019 |
| Respiratory | 0.96 |
| Bcf | 1.265 |
| Igc50 | 3.995 |
| Lc50 | 5.117 |
| Lc50dm | 4.678 |
| Nr-ar | 0.304 |
| Nr-ar-lbd | 0.018 |
| Nr-ahr | 0.285 |
| Nr-aromatase | 0.853 |
| Nr-er | 0.277 |
| Nr-er-lbd | 0.014 |
| Nr-ppar-gamma | 0.025 |
| Sr-are | 0.296 |
| Sr-atad5 | 0.054 |
| Sr-hse | 0.027 |
| Sr-mmp | 0.422 |
| Sr-p53 | 0.185 |
| Vol | 420.25 |
| Dense | 1.033 |
| Flex | 24 |
| Nstereo | 0.25 |
| Nongenotoxic carcinogenicity | 3 |
| Ld50 oral | 0 |
| Genotoxic carcinogenicity mutagenicity | 0 |
| Surechembl | 0 |
| Nonbiodegradable | 0 |
| Skin sensitization | 2 |
| Acute aquatic toxicity | 0 |
| Toxicophores | 2 |
| Qed | 0 |
| Synth | 0.779 |
| Fsp3 | 3.503 |
| Mce-18 | 0.478 |
| Natural product-likeness | 88.235 |
| Alarm nmr | -0.867 |
| Bms | 2 |
| Chelating | 0 |
| Pfizer | 0 |
| Gsk | Rejected |
| Goldentriangle | Rejected |