| General Information | |
|---|---|
| ZINC ID | ZINC000071296999 |
| Molecular Weight (Da) | 485 |
| SMILES | N#Cc1ccc2c(c1)cc(C(=O)NCC[C@H](O)C(F)(F)F)n2Cc1cccc(OC(F)(F)F)c1 |
| Molecular Formula | C22F6N3O3 |
| Action | Antagonist |
| Physicochemical Details | |
|---|---|
| Molar Refractivity | 107.23 |
| HBA | 4 |
| HBD | 2 |
| Rotatable Bonds | 10 |
| Heavy Atoms | 34 |
| LogP | 5.88 |
| Activity (Ki) in nM | 8.1283 |
| Polar Surface Area (PSA) | 87.28 |
| 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 | 0.83 |
| Pharmacokinetic Properties (SwissADME) | |
|---|---|
| Number of aromatic heavy atoms | 15 |
| Fraction csp3 | 0.27 |
| Ilogp | 3.03 |
| Xlogp3 | 4.96 |
| Wlogp | 7.02 |
| Mlogp | 2.07 |
| Silicos-it log p | 4.67 |
| Consensus log p | 4.35 |
| Esol log s | -5.64 |
| Esol solubility (mg/ml) | 0.00111 |
| Esol solubility (mol/l) | 0.00000229 |
| Esol class | Moderately |
| Ali log s | -6.53 |
| Ali solubility (mg/ml) | 0.000143 |
| Ali solubility (mol/l) | 0.00000029 |
| Ali class | Poorly sol |
| Silicos-it logsw | -7.1 |
| Silicos-it solubility (mg/ml) | 0.0000385 |
| Silicos-it solubility (mol/l) | 7.93E-08 |
| Silicos-it class | Poorly soluble |
| Pgp substrate | |
| Log kp (cm/s) | -5.74 |
| Lipinski number of violations | 0 |
| Ghose number of violations | 2 |
| 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 | 0 |
| Leadlikeness number of violations | 3 |
| Synthetic accessibility | 3.39 |
| Pharmacokinetic Properties (ADMETLab) | |
|---|---|
| Logs | -5.66 |
| Logd | 4.078 |
| Logp | 4.661 |
| F (20%) | 0.004 |
| F (30%) | 0.031 |
| Mdck | - |
| Ppb | 98.77% |
| Vdss | 0.936 |
| Fu | 1.02% |
| Cyp1a2-inh | 0.695 |
| Cyp1a2-sub | 0.286 |
| Cyp2c19-inh | 0.918 |
| Cyp2c19-sub | 0.067 |
| Cl | 8.444 |
| T12 | 0.078 |
| H-ht | 0.988 |
| Dili | 0.587 |
| Roa | 0.215 |
| Fdamdd | 0.984 |
| Skinsen | 0.04 |
| Ec | 0.003 |
| Ei | 0.006 |
| Respiratory | 0.844 |
| Bcf | 0.83 |
| Igc50 | 3.674 |
| Lc50 | 5.091 |
| Lc50dm | 6.616 |
| Nr-ar | 0.025 |
| Nr-ar-lbd | 0.08 |
| Nr-ahr | 0.839 |
| Nr-aromatase | 0.813 |
| Nr-er | 0.269 |
| Nr-er-lbd | 0.008 |
| Nr-ppar-gamma | 0.646 |
| Sr-are | 0.204 |
| Sr-atad5 | 0.023 |
| Sr-hse | 0.061 |
| Sr-mmp | 0.408 |
| Sr-p53 | 0.892 |
| Vol | 432.8 |
| Dense | 1.121 |
| Flex | 0.556 |
| Nstereo | 1 |
| Nongenotoxic carcinogenicity | 0 |
| Ld50 oral | 0 |
| Genotoxic carcinogenicity mutagenicity | 1 |
| Surechembl | 1 |
| Nonbiodegradable | 1 |
| Skin sensitization | 0 |
| Acute aquatic toxicity | - |
| Toxicophores | 3 |
| Qed | 0.483 |
| Synth | 3.176 |
| Fsp3 | 0.273 |
| Mce-18 | 48 |
| Natural product-likeness | -1.388 |
| Alarm nmr | 1 |
| Bms | 0 |
| Chelating | 0 |
| Pfizer | - |
| Gsk | Rejected |
| Goldentriangle | Accepted |