| General Information | |
|---|---|
| ZINC ID | ZINC000040393558 |
| Molecular Weight (Da) | 468 |
| SMILES | O=C(NCc1ccc(F)cc1)c1cnc(Nc2cccc(Br)c2)cc1C(F)(F)F |
| Molecular Formula | C20Br1F4N3O1 |
| Action | Agonist |
| Physicochemical Details | |
|---|---|
| Molar Refractivity | 104.604 |
| HBA | 2 |
| HBD | 2 |
| Rotatable Bonds | 6 |
| Heavy Atoms | 29 |
| LogP | 5.459 |
| Activity (Ki) in nM | 79.433 |
| Polar Surface Area (PSA) | 54.02 |
| 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 | 1.11090982 |
| Pharmacokinetic Properties (SwissADME) | |
|---|---|
| Number of aromatic heavy atoms | 18 |
| Fraction csp3 | 0.1 |
| Ilogp | 3.04 |
| Xlogp3 | 5.17 |
| Wlogp | 7.1 |
| Mlogp | 4.34 |
| Silicos-it log p | 5.38 |
| Consensus log p | 5.01 |
| Esol log s | -6 |
| Esol solubility (mg/ml) | 4.71E-04 |
| Esol solubility (mol/l) | 1.01E-06 |
| Esol class | Moderately |
| Ali log s | -6.05 |
| Ali solubility (mg/ml) | 4.17E-04 |
| Ali solubility (mol/l) | 8.90E-07 |
| Ali class | Poorly sol |
| Silicos-it logsw | -9.39 |
| Silicos-it solubility (mg/ml) | 1.91E-07 |
| Silicos-it solubility (mol/l) | 4.07E-10 |
| Silicos-it class | Poorly soluble |
| Pgp substrate | |
| Log kp (cm/s) | -5.49 |
| Lipinski number of violations | 1 |
| Ghose number of violations | 1 |
| Veber number of violations | 0 |
| Egan number of violations | 1 |
| Muegge number of violations | 1 |
| Bioavailability score | 0.55 |
| Pains number of alerts | 0 |
| Brenk number of alerts | 0 |
| Leadlikeness number of violations | 2 |
| Synthetic accessibility | 2.92 |
| Pharmacokinetic Properties (ADMETLab) | |
|---|---|
| Logs | -4.485 |
| Logd | 3.999 |
| Logp | 4.808 |
| F (20%) | 0.001 |
| F (30%) | 0.002 |
| Mdck | 1.11E-05 |
| Ppb | 0.9866 |
| Vdss | 2.371 |
| Fu | 0.0098 |
| Cyp1a2-inh | 0.914 |
| Cyp1a2-sub | 0.371 |
| Cyp2c19-inh | 0.97 |
| Cyp2c19-sub | 0.084 |
| Cl | 3.103 |
| T12 | 0.064 |
| H-ht | 0.805 |
| Dili | 0.884 |
| Roa | 0.427 |
| Fdamdd | 0.976 |
| Skinsen | 0.063 |
| Ec | 0.003 |
| Ei | 0.011 |
| Respiratory | 0.802 |
| Bcf | 1.993 |
| Igc50 | 4.802 |
| Lc50 | 6.343 |
| Lc50dm | 7.2 |
| Nr-ar | 0.085 |
| Nr-ar-lbd | 0.003 |
| Nr-ahr | 0.915 |
| Nr-aromatase | 0.945 |
| Nr-er | 0.201 |
| Nr-er-lbd | 0.006 |
| Nr-ppar-gamma | 0.056 |
| Sr-are | 0.49 |
| Sr-atad5 | 0.007 |
| Sr-hse | 0.573 |
| Sr-mmp | 0.867 |
| Sr-p53 | 0.181 |
| Vol | 387.777 |
| Dense | 1.204 |
| Flex | 20 |
| Nstereo | 0.3 |
| Nongenotoxic carcinogenicity | 0 |
| Ld50 oral | 1 |
| Genotoxic carcinogenicity mutagenicity | 0 |
| Surechembl | 0 |
| Nonbiodegradable | 0 |
| Skin sensitization | 3 |
| Acute aquatic toxicity | 1 |
| Toxicophores | 3 |
| Qed | 1 |
| Synth | 0.515 |
| Fsp3 | 2.743 |
| Mce-18 | 0.1 |
| Natural product-likeness | 20 |
| Alarm nmr | -1.515 |
| Bms | 2 |
| Chelating | 0 |
| Pfizer | 1 |
| Gsk | Rejected |
| Goldentriangle | Rejected |