| General Information | |
|---|---|
| ZINC ID | ZINC000045257109 |
| Molecular Weight (Da) | 404 |
| SMILES | Cc1c[nH]c2c(Nc3cccc(C(F)(F)F)c3)ncc(C(=O)N3CCOCC3)c12 |
| Molecular Formula | C20F3N4O2 |
| Action | Agonist |
| Physicochemical Details | |
|---|---|
| Molar Refractivity | 101.543 |
| HBA | 3 |
| HBD | 2 |
| Rotatable Bonds | 4 |
| Heavy Atoms | 29 |
| LogP | 3.079 |
| Activity (Ki) in nM | 15.136 |
| Polar Surface Area (PSA) | 70.25 |
| 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 | 0.95325458 |
| Pharmacokinetic Properties (SwissADME) | |
|---|---|
| Number of aromatic heavy atoms | 15 |
| Fraction csp3 | 0.3 |
| Ilogp | 2.42 |
| Xlogp3 | 3.19 |
| Wlogp | 4.88 |
| Mlogp | 2.08 |
| Silicos-it log p | 4.08 |
| Consensus log p | 3.33 |
| Esol log s | -4.41 |
| Esol solubility (mg/ml) | 1.57E-02 |
| Esol solubility (mol/l) | 3.89E-05 |
| Esol class | Moderately |
| Ali log s | -4.34 |
| Ali solubility (mg/ml) | 1.86E-02 |
| Ali solubility (mol/l) | 4.61E-05 |
| Ali class | Moderately |
| Silicos-it logsw | -6.81 |
| Silicos-it solubility (mg/ml) | 6.32E-05 |
| Silicos-it solubility (mol/l) | 1.56E-07 |
| Silicos-it class | Poorly soluble |
| Pgp substrate | |
| Log kp (cm/s) | -6.5 |
| 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 | 1 |
| Synthetic accessibility | 3.11 |
| Pharmacokinetic Properties (ADMETLab) | |
|---|---|
| Logs | -4.663 |
| Logd | 3.396 |
| Logp | 3.682 |
| F (20%) | 0.22 |
| F (30%) | 0.063 |
| Mdck | 1.02E-05 |
| Ppb | 0.9393 |
| Vdss | 1.643 |
| Fu | 0.0762 |
| Cyp1a2-inh | 0.806 |
| Cyp1a2-sub | 0.86 |
| Cyp2c19-inh | 0.953 |
| Cyp2c19-sub | 0.084 |
| Cl | 4.235 |
| T12 | 0.44 |
| H-ht | 0.97 |
| Dili | 0.858 |
| Roa | 0.911 |
| Fdamdd | 0.904 |
| Skinsen | 0.264 |
| Ec | 0.004 |
| Ei | 0.028 |
| Respiratory | 0.946 |
| Bcf | 0.709 |
| Igc50 | 2.656 |
| Lc50 | 4.893 |
| Lc50dm | 6.022 |
| Nr-ar | 0.011 |
| Nr-ar-lbd | 0.007 |
| Nr-ahr | 0.972 |
| Nr-aromatase | 0.973 |
| Nr-er | 0.16 |
| Nr-er-lbd | 0.048 |
| Nr-ppar-gamma | 0.445 |
| Sr-are | 0.698 |
| Sr-atad5 | 0.008 |
| Sr-hse | 0.435 |
| Sr-mmp | 0.738 |
| Sr-p53 | 0.632 |
| Vol | 378.929 |
| Dense | 1.067 |
| Flex | 24 |
| Nstereo | 0.167 |
| Nongenotoxic carcinogenicity | 0 |
| Ld50 oral | 0 |
| Genotoxic carcinogenicity mutagenicity | 0 |
| Surechembl | 0 |
| Nonbiodegradable | 0 |
| Skin sensitization | 3 |
| Acute aquatic toxicity | 0 |
| Toxicophores | 2 |
| Qed | 2 |
| Synth | 0.686 |
| Fsp3 | 3.032 |
| Mce-18 | 0.3 |
| Natural product-likeness | 55.385 |
| Alarm nmr | -1.317 |
| Bms | 1 |
| Chelating | 0 |
| Pfizer | 0 |
| Gsk | Rejected |
| Goldentriangle | Rejected |