| General Information | |
|---|---|
| ZINC ID | ZINC000059276910 |
| Molecular Weight (Da) | 411 |
| SMILES | CC(C)(C)c1cc(NC(=O)N2CCCN(c3ccc(C(F)(F)F)cn3)CC2)no1 |
| Molecular Formula | C19F3N5O2 |
| Action | Agonist |
| Physicochemical Details | |
|---|---|
| Molar Refractivity | 103.098 |
| HBA | 4 |
| HBD | 1 |
| Rotatable Bonds | 4 |
| Heavy Atoms | 29 |
| LogP | 4.817 |
| Activity (Ki) in nM | 5.012 |
| Polar Surface Area (PSA) | 74.5 |
| 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 | 0.75158023 |
| Pharmacokinetic Properties (SwissADME) | |
|---|---|
| Number of aromatic heavy atoms | 11 |
| Fraction csp3 | 0.53 |
| Ilogp | 3.49 |
| Xlogp3 | 3.69 |
| Wlogp | 4.33 |
| Mlogp | 2.61 |
| Silicos-it log p | 2.56 |
| Consensus log p | 3.33 |
| Esol log s | -4.6 |
| Esol solubility (mg/ml) | 1.03E-02 |
| Esol solubility (mol/l) | 2.51E-05 |
| Esol class | Moderately |
| Ali log s | -4.94 |
| Ali solubility (mg/ml) | 4.67E-03 |
| Ali solubility (mol/l) | 1.14E-05 |
| Ali class | Moderately |
| Silicos-it logsw | -5.45 |
| Silicos-it solubility (mg/ml) | 1.45E-03 |
| Silicos-it solubility (mol/l) | 3.52E-06 |
| Silicos-it class | Moderately soluble |
| Pgp substrate | |
| Log kp (cm/s) | -6.19 |
| 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 | 2 |
| Synthetic accessibility | 3.71 |
| Pharmacokinetic Properties (ADMETLab) | |
|---|---|
| Logs | -5.072 |
| Logd | 3.96 |
| Logp | 4.269 |
| F (20%) | 0.07 |
| F (30%) | 0.03 |
| Mdck | 1.22E-05 |
| Ppb | 0.9542 |
| Vdss | 1.073 |
| Fu | 0.0514 |
| Cyp1a2-inh | 0.599 |
| Cyp1a2-sub | 0.926 |
| Cyp2c19-inh | 0.919 |
| Cyp2c19-sub | 0.761 |
| Cl | 3.374 |
| T12 | 0.085 |
| H-ht | 0.99 |
| Dili | 0.96 |
| Roa | 0.882 |
| Fdamdd | 0.925 |
| Skinsen | 0.215 |
| Ec | 0.003 |
| Ei | 0.012 |
| Respiratory | 0.973 |
| Bcf | 1.53 |
| Igc50 | 3.179 |
| Lc50 | 4.998 |
| Lc50dm | 5.227 |
| Nr-ar | 0.593 |
| Nr-ar-lbd | 0.005 |
| Nr-ahr | 0.681 |
| Nr-aromatase | 0.268 |
| Nr-er | 0.313 |
| Nr-er-lbd | 0.016 |
| Nr-ppar-gamma | 0.035 |
| Sr-are | 0.763 |
| Sr-atad5 | 0.008 |
| Sr-hse | 0.039 |
| Sr-mmp | 0.252 |
| Sr-p53 | 0.493 |
| Vol | 386.459 |
| Dense | 1.064 |
| Flex | 20 |
| Nstereo | 0.25 |
| Nongenotoxic carcinogenicity | 0 |
| Ld50 oral | 0 |
| Genotoxic carcinogenicity mutagenicity | 0 |
| Surechembl | 1 |
| Nonbiodegradable | 0 |
| Skin sensitization | 4 |
| Acute aquatic toxicity | 0 |
| Toxicophores | 2 |
| Qed | 0 |
| Synth | 0.779 |
| Fsp3 | 3.226 |
| Mce-18 | 0.526 |
| Natural product-likeness | 51.586 |
| Alarm nmr | -1.703 |
| Bms | 3 |
| Chelating | 0 |
| Pfizer | 0 |
| Gsk | Accepted |
| Goldentriangle | Rejected |