| General Information | |
|---|---|
| ZINC ID | ZINC000071318522 |
| Molecular Weight (Da) | 553 |
| SMILES | N#Cc1ccc2c(c1)cc(C(=O)NCCC(O)(C(F)(F)F)C(F)(F)F)n2Cc1cccc(OC(F)(F)F)c1 |
| Molecular Formula | C23F9N3O3 |
| Action | Antagonist |
| Physicochemical Details | |
|---|---|
| Molar Refractivity | 112.57 |
| HBA | 4 |
| HBD | 2 |
| Rotatable Bonds | 11 |
| Heavy Atoms | 38 |
| LogP | 6.743 |
| Activity (Ki) in nM | 6.0256 |
| 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 | 0.955 |
| Pharmacokinetic Properties (SwissADME) | |
|---|---|
| Number of aromatic heavy atoms | 15 |
| Fraction csp3 | 0.3 |
| Ilogp | 2.96 |
| Xlogp3 | 5.89 |
| Wlogp | 9.22 |
| Mlogp | 2.58 |
| Silicos-it log p | 5.54 |
| Consensus log p | 5.24 |
| Esol log s | -6.55 |
| Esol solubility (mg/ml) | 0.000157 |
| Esol solubility (mol/l) | 0.00000028 |
| Esol class | Poorly sol |
| Ali log s | -7.5 |
| Ali solubility (mg/ml) | 0.0000177 |
| Ali solubility (mol/l) | 3.19E-08 |
| Ali class | Poorly sol |
| Silicos-it logsw | -7.91 |
| Silicos-it solubility (mg/ml) | 0.00000686 |
| Silicos-it solubility (mol/l) | 1.24E-08 |
| Silicos-it class | Poorly soluble |
| Pgp substrate | |
| Log kp (cm/s) | -5.49 |
| Lipinski number of violations | 1 |
| Ghose number of violations | 2 |
| Veber number of violations | 1 |
| Egan number of violations | 1 |
| Muegge number of violations | 2 |
| Bioavailability score | 0.55 |
| Pains number of alerts | 0 |
| Brenk number of alerts | 0 |
| Leadlikeness number of violations | 3 |
| Synthetic accessibility | 3.08 |
| Pharmacokinetic Properties (ADMETLab) | |
|---|---|
| Logs | -5.918 |
| Logd | 4.264 |
| Logp | 5.816 |
| F (20%) | 0.002 |
| F (30%) | 0.005 |
| Mdck | - |
| Ppb | 99.08% |
| Vdss | 1.696 |
| Fu | 0.64% |
| Cyp1a2-inh | 0.167 |
| Cyp1a2-sub | 0.685 |
| Cyp2c19-inh | 0.874 |
| Cyp2c19-sub | 0.089 |
| Cl | 6.583 |
| T12 | 0.093 |
| H-ht | 0.983 |
| Dili | 0.48 |
| Roa | 0.126 |
| Fdamdd | 0.96 |
| Skinsen | 0.032 |
| Ec | 0.003 |
| Ei | 0.007 |
| Respiratory | 0.82 |
| Bcf | 2.013 |
| Igc50 | 4.237 |
| Lc50 | 5.784 |
| Lc50dm | 6.871 |
| Nr-ar | 0.009 |
| Nr-ar-lbd | 0.04 |
| Nr-ahr | 0.811 |
| Nr-aromatase | 0.89 |
| Nr-er | 0.341 |
| Nr-er-lbd | 0.006 |
| Nr-ppar-gamma | 0.259 |
| Sr-are | 0.264 |
| Sr-atad5 | 0.019 |
| Sr-hse | 0.026 |
| Sr-mmp | 0.475 |
| Sr-p53 | 0.92 |
| Vol | 468.299 |
| Dense | 1.181 |
| Flex | 0.611 |
| Nstereo | 0 |
| Nongenotoxic carcinogenicity | 0 |
| Ld50 oral | 0 |
| Genotoxic carcinogenicity mutagenicity | 0 |
| Surechembl | 1 |
| Nonbiodegradable | 2 |
| Skin sensitization | 0 |
| Acute aquatic toxicity | - |
| Toxicophores | 3 |
| Qed | 0.382 |
| Synth | 2.993 |
| Fsp3 | 0.304 |
| Mce-18 | 29 |
| Natural product-likeness | -1.303 |
| Alarm nmr | 1 |
| Bms | 0 |
| Chelating | 0 |
| Pfizer | - |
| Gsk | Rejected |
| Goldentriangle | Rejected |