| General Information | |
|---|---|
| ZINC ID | ZINC000071318183 |
| Molecular Weight (Da) | 452 |
| SMILES | O=C(N[C@H](c1ccncc1)c1ccc(F)cc1)c1nc(N2CCC(F)(F)C2)c2cnccn12 |
| Molecular Formula | C23F3N6O1 |
| Action | Agonist |
| Physicochemical Details | |
|---|---|
| Molar Refractivity | 112.017 |
| HBA | 4 |
| HBD | 1 |
| Rotatable Bonds | 5 |
| Heavy Atoms | 33 |
| LogP | 2.419 |
| Activity (Ki) in nM | 91.201 |
| Polar Surface Area (PSA) | 75.94 |
| 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 | 0.73261094 |
| Pharmacokinetic Properties (SwissADME) | |
|---|---|
| Number of aromatic heavy atoms | 21 |
| Fraction csp3 | 0.22 |
| Ilogp | 3.31 |
| Xlogp3 | 3.87 |
| Wlogp | 4.18 |
| Mlogp | 1.7 |
| Silicos-it log p | 3.14 |
| Consensus log p | 3.24 |
| Esol log s | -5.16 |
| Esol solubility (mg/ml) | 3.14E-03 |
| Esol solubility (mol/l) | 6.95E-06 |
| Esol class | Moderately |
| Ali log s | -5.15 |
| Ali solubility (mg/ml) | 3.20E-03 |
| Ali solubility (mol/l) | 7.06E-06 |
| Ali class | Moderately |
| Silicos-it logsw | -7.57 |
| Silicos-it solubility (mg/ml) | 1.22E-05 |
| Silicos-it solubility (mol/l) | 2.70E-08 |
| Silicos-it class | Poorly soluble |
| Pgp substrate | |
| Log kp (cm/s) | -6.31 |
| 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 | 3.68 |
| Pharmacokinetic Properties (ADMETLab) | |
|---|---|
| Logs | -4.18 |
| Logd | 3.17 |
| Logp | 2.799 |
| F (20%) | 0.002 |
| F (30%) | 0.006 |
| Mdck | 2.78E-05 |
| Ppb | 0.9034 |
| Vdss | 1.8 |
| Fu | 0.0775 |
| Cyp1a2-inh | 0.291 |
| Cyp1a2-sub | 0.589 |
| Cyp2c19-inh | 0.95 |
| Cyp2c19-sub | 0.394 |
| Cl | 7.351 |
| T12 | 0.124 |
| H-ht | 0.964 |
| Dili | 0.975 |
| Roa | 0.034 |
| Fdamdd | 0.987 |
| Skinsen | 0.194 |
| Ec | 0.003 |
| Ei | 0.007 |
| Respiratory | 0.894 |
| Bcf | 2.029 |
| Igc50 | 3.288 |
| Lc50 | 6.614 |
| Lc50dm | 6.721 |
| Nr-ar | 0.001 |
| Nr-ar-lbd | 0.003 |
| Nr-ahr | 0.641 |
| Nr-aromatase | 0.962 |
| Nr-er | 0.108 |
| Nr-er-lbd | 0.017 |
| Nr-ppar-gamma | 0.928 |
| Sr-are | 0.654 |
| Sr-atad5 | 0.011 |
| Sr-hse | 0.246 |
| Sr-mmp | 0.602 |
| Sr-p53 | 0.681 |
| Vol | 427.554 |
| Dense | 1.058 |
| Flex | 28 |
| Nstereo | 0.214 |
| Nongenotoxic carcinogenicity | 1 |
| Ld50 oral | 2 |
| Genotoxic carcinogenicity mutagenicity | 0 |
| Surechembl | 1 |
| Nonbiodegradable | 0 |
| Skin sensitization | 2 |
| Acute aquatic toxicity | 1 |
| Toxicophores | 2 |
| Qed | 1 |
| Synth | 0.501 |
| Fsp3 | 3.444 |
| Mce-18 | 0.217 |
| Natural product-likeness | 92 |
| Alarm nmr | -1.177 |
| Bms | 0 |
| Chelating | 0 |
| Pfizer | 1 |
| Gsk | Accepted |
| Goldentriangle | Rejected |