| General Information | |
|---|---|
| ZINC ID | ZINC000035878356 |
| Molecular Weight (Da) | 383 |
| SMILES | C[C@@]1(C(=O)c2cn(CC3CCOCC3)c3ccccc23)CC(F)(F)C1(F)F |
| Molecular Formula | C20F4N1O2 |
| Action | Agonist |
| Physicochemical Details | |
|---|---|
| Molar Refractivity | 90.517 |
| HBA | 2 |
| HBD | 0 |
| Rotatable Bonds | 4 |
| Heavy Atoms | 27 |
| LogP | 3.569 |
| Activity (Ki) in nM | 46.774 |
| Polar Surface Area (PSA) | 31.23 |
| 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 | 1.0205506 |
| Pharmacokinetic Properties (SwissADME) | |
|---|---|
| Number of aromatic heavy atoms | 9 |
| Fraction csp3 | 0.55 |
| Ilogp | 3.03 |
| Xlogp3 | 4.02 |
| Wlogp | 6.61 |
| Mlogp | 3.3 |
| Silicos-it log p | 5.23 |
| Consensus log p | 4.44 |
| Esol log s | -4.73 |
| Esol solubility (mg/ml) | 0.0071 |
| Esol solubility (mol/l) | 0.0000185 |
| Esol class | Moderately |
| Ali log s | -4.38 |
| Ali solubility (mg/ml) | 0.016 |
| Ali solubility (mol/l) | 0.0000418 |
| Ali class | Moderately |
| Silicos-it logsw | -6.22 |
| Silicos-it solubility (mg/ml) | 0.000229 |
| Silicos-it solubility (mol/l) | 0.00000059 |
| Silicos-it class | Poorly soluble |
| Pgp substrate | |
| Log kp (cm/s) | -5.78 |
| Lipinski number of violations | 0 |
| Ghose number of violations | 1 |
| Veber number of violations | 0 |
| Egan number of violations | 1 |
| Muegge number of violations | 0 |
| Bioavailability score | 0.55 |
| Pains number of alerts | 0 |
| Brenk number of alerts | 1 |
| Leadlikeness number of violations | 2 |
| Synthetic accessibility | 3.27 |
| Pharmacokinetic Properties (ADMETLab) | |
|---|---|
| Logs | -5.308 |
| Logd | 3.741 |
| Logp | 4.503 |
| F (20%) | 0.005 |
| F (30%) | 0.008 |
| Mdck | 2.10E-05 |
| Ppb | 0.9307 |
| Vdss | 1.856 |
| Fu | 0.0556 |
| Cyp1a2-inh | 0.299 |
| Cyp1a2-sub | 0.689 |
| Cyp2c19-inh | 0.893 |
| Cyp2c19-sub | 0.531 |
| Cl | 6.952 |
| T12 | 0.029 |
| H-ht | 0.724 |
| Dili | 0.277 |
| Roa | 0.423 |
| Fdamdd | 0.913 |
| Skinsen | 0.133 |
| Ec | 0.004 |
| Ei | 0.054 |
| Respiratory | 0.918 |
| Bcf | 2.668 |
| Igc50 | 4.122 |
| Lc50 | 5.019 |
| Lc50dm | 6.468 |
| Nr-ar | 0.006 |
| Nr-ar-lbd | 0.008 |
| Nr-ahr | 0.373 |
| Nr-aromatase | 0.92 |
| Nr-er | 0.536 |
| Nr-er-lbd | 0.179 |
| Nr-ppar-gamma | 0.01 |
| Sr-are | 0.553 |
| Sr-atad5 | 0.021 |
| Sr-hse | 0.057 |
| Sr-mmp | 0.35 |
| Sr-p53 | 0.516 |
| Vol | 359.915 |
| Dense | 1.065 |
| Flex | 0.19 |
| Nstereo | 1 |
| Nongenotoxic carcinogenicity | 1 |
| Ld50 oral | 0 |
| Genotoxic carcinogenicity mutagenicity | 0 |
| Surechembl | 1 |
| Nonbiodegradable | 1 |
| Skin sensitization | 1 |
| Acute aquatic toxicity | 1 |
| Toxicophores | 4 |
| Qed | 0.554 |
| Synth | 3.556 |
| Fsp3 | 0.55 |
| Mce-18 | 96.677 |
| Natural product-likeness | -0.504 |
| Alarm nmr | 0 |
| Bms | 0 |
| Chelating | 0 |
| Pfizer | 1 |
| Gsk | Rejected |
| Goldentriangle | Accepted |