| General Information | |
|---|---|
| ZINC ID | ZINC000028645223 |
| Molecular Weight (Da) | 362 |
| SMILES | O=C(NCc1ccco1)c1cnc(Nc2ccccc2)nc1C(F)(F)F |
| Molecular Formula | C17F3N4O2 |
| Action | Agonist |
| Physicochemical Details | |
|---|---|
| Molar Refractivity | 85.118 |
| HBA | 4 |
| HBD | 2 |
| Rotatable Bonds | 6 |
| Heavy Atoms | 26 |
| LogP | 3.239 |
| Activity (Ki) in nM | 630.957 |
| Polar Surface Area (PSA) | 80.05 |
| 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 | 1.01836192 |
| Pharmacokinetic Properties (SwissADME) | |
|---|---|
| Number of aromatic heavy atoms | 17 |
| Fraction csp3 | 0.12 |
| Ilogp | 2.56 |
| Xlogp3 | 2.87 |
| Wlogp | 4.76 |
| Mlogp | 1.77 |
| Silicos-it log p | 3.1 |
| Consensus log p | 3.01 |
| Esol log s | -3.92 |
| Esol solubility (mg/ml) | 4.39E-02 |
| Esol solubility (mol/l) | 1.21E-04 |
| Esol class | Soluble |
| Ali log s | -4.21 |
| Ali solubility (mg/ml) | 2.23E-02 |
| Ali solubility (mol/l) | 6.16E-05 |
| Ali class | Moderately |
| Silicos-it logsw | -7.2 |
| Silicos-it solubility (mg/ml) | 2.31E-05 |
| Silicos-it solubility (mol/l) | 6.37E-08 |
| Silicos-it class | Poorly soluble |
| Pgp substrate | |
| Log kp (cm/s) | -6.47 |
| 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 | 2.77 |
| Pharmacokinetic Properties (ADMETLab) | |
|---|---|
| Logs | -3.053 |
| Logd | 3.461 |
| Logp | 3.202 |
| F (20%) | 0.005 |
| F (30%) | 0.005 |
| Mdck | 1.61E-05 |
| Ppb | 0.9647 |
| Vdss | 3.095 |
| Fu | 0.0202 |
| Cyp1a2-inh | 0.836 |
| Cyp1a2-sub | 0.406 |
| Cyp2c19-inh | 0.889 |
| Cyp2c19-sub | 0.062 |
| Cl | 5.551 |
| T12 | 0.684 |
| H-ht | 0.983 |
| Dili | 0.91 |
| Roa | 0.917 |
| Fdamdd | 0.927 |
| Skinsen | 0.311 |
| Ec | 0.003 |
| Ei | 0.01 |
| Respiratory | 0.929 |
| Bcf | 0.792 |
| Igc50 | 3.007 |
| Lc50 | 4.346 |
| Lc50dm | 6.332 |
| Nr-ar | 0.324 |
| Nr-ar-lbd | 0.01 |
| Nr-ahr | 0.906 |
| Nr-aromatase | 0.821 |
| Nr-er | 0.245 |
| Nr-er-lbd | 0.005 |
| Nr-ppar-gamma | 0.019 |
| Sr-are | 0.213 |
| Sr-atad5 | 0.039 |
| Sr-hse | 0.019 |
| Sr-mmp | 0.42 |
| Sr-p53 | 0.191 |
| Vol | 332.961 |
| Dense | 1.088 |
| Flex | 19 |
| Nstereo | 0.316 |
| Nongenotoxic carcinogenicity | 0 |
| Ld50 oral | 0 |
| Genotoxic carcinogenicity mutagenicity | 0 |
| Surechembl | 0 |
| Nonbiodegradable | 0 |
| Skin sensitization | 1 |
| Acute aquatic toxicity | 1 |
| Toxicophores | 2 |
| Qed | 2 |
| Synth | 0.748 |
| Fsp3 | 2.829 |
| Mce-18 | 0.118 |
| Natural product-likeness | 18 |
| Alarm nmr | -1.562 |
| Bms | 1 |
| Chelating | 0 |
| Pfizer | 1 |
| Gsk | Accepted |
| Goldentriangle | Accepted |