| General Information | |
|---|---|
| ZINC ID | ZINC000103268341 |
| Molecular Weight (Da) | 345 |
| SMILES | O=C(NCc1ccccc1F)c1nc2c(-c3ccccc3)cccc2[nH]1 |
| Molecular Formula | C21F1N3O1 |
| Action | Agonist |
| Physicochemical Details | |
|---|---|
| Molar Refractivity | 98.115 |
| HBA | 2 |
| HBD | 2 |
| Rotatable Bonds | 4 |
| Heavy Atoms | 26 |
| LogP | 3.934 |
| Activity (Ki) in nM | 257.04 |
| Polar Surface Area (PSA) | 57.78 |
| 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 | 1.14466846 |
| Pharmacokinetic Properties (SwissADME) | |
|---|---|
| Number of aromatic heavy atoms | 21 |
| Fraction csp3 | 0.05 |
| Ilogp | 3.01 |
| Xlogp3 | 4.32 |
| Wlogp | 4.57 |
| Mlogp | 3.5 |
| Silicos-it log p | 4.96 |
| Consensus log p | 4.07 |
| Esol log s | -4.97 |
| Esol solubility (mg/ml) | 3.70E-03 |
| Esol solubility (mol/l) | 1.07E-05 |
| Esol class | Moderately |
| Ali log s | -5.25 |
| Ali solubility (mg/ml) | 1.95E-03 |
| Ali solubility (mol/l) | 5.66E-06 |
| Ali class | Moderately |
| Silicos-it logsw | -8.59 |
| Silicos-it solubility (mg/ml) | 8.82E-07 |
| Silicos-it solubility (mol/l) | 2.55E-09 |
| Silicos-it class | Poorly soluble |
| Pgp substrate | |
| Log kp (cm/s) | -5.34 |
| 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 | 2.58 |
| Pharmacokinetic Properties (ADMETLab) | |
|---|---|
| Logs | -5.029 |
| Logd | 4.163 |
| Logp | 4.626 |
| F (20%) | 0.902 |
| F (30%) | 0.207 |
| Mdck | 2.22E-05 |
| Ppb | 0.9984 |
| Vdss | 0.876 |
| Fu | 0.0105 |
| Cyp1a2-inh | 0.984 |
| Cyp1a2-sub | 0.323 |
| Cyp2c19-inh | 0.974 |
| Cyp2c19-sub | 0.06 |
| Cl | 4.489 |
| T12 | 0.128 |
| H-ht | 0.931 |
| Dili | 0.554 |
| Roa | 0.166 |
| Fdamdd | 0.778 |
| Skinsen | 0.04 |
| Ec | 0.003 |
| Ei | 0.021 |
| Respiratory | 0.744 |
| Bcf | 1.001 |
| Igc50 | 3.965 |
| Lc50 | 4.833 |
| Lc50dm | 6.189 |
| Nr-ar | 0.014 |
| Nr-ar-lbd | 0.033 |
| Nr-ahr | 0.901 |
| Nr-aromatase | 0.688 |
| Nr-er | 0.511 |
| Nr-er-lbd | 0.007 |
| Nr-ppar-gamma | 0.788 |
| Sr-are | 0.784 |
| Sr-atad5 | 0.653 |
| Sr-hse | 0.109 |
| Sr-mmp | 0.633 |
| Sr-p53 | 0.588 |
| Vol | 356.393 |
| Dense | 0.968 |
| Flex | 23 |
| Nstereo | 0.217 |
| Nongenotoxic carcinogenicity | 0 |
| Ld50 oral | 1 |
| Genotoxic carcinogenicity mutagenicity | 0 |
| Surechembl | 0 |
| Nonbiodegradable | 0 |
| Skin sensitization | 1 |
| Acute aquatic toxicity | 2 |
| Toxicophores | 1 |
| Qed | 1 |
| Synth | 0.579 |
| Fsp3 | 2.065 |
| Mce-18 | 0.048 |
| Natural product-likeness | 20 |
| Alarm nmr | -1.347 |
| Bms | 0 |
| Chelating | 0 |
| Pfizer | 2 |
| Gsk | Rejected |
| Goldentriangle | Rejected |