| General Information | |
|---|---|
| ZINC ID | ZINC000040876995 |
| Molecular Weight (Da) | 401 |
| SMILES | O=C(NCCc1ccc(F)cc1)c1cc2cccnc2n(Cc2ccccc2)c1=O |
| Molecular Formula | C24F1N3O2 |
| Action | Agonist |
| Physicochemical Details | |
|---|---|
| Molar Refractivity | 113.952 |
| HBA | 3 |
| HBD | 1 |
| Rotatable Bonds | 6 |
| Heavy Atoms | 30 |
| LogP | 4.418 |
| Activity (Ki) in nM | 6918.31 |
| Polar Surface Area (PSA) | 63.99 |
| 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 | 0.991319 |
| Pharmacokinetic Properties (SwissADME) | |
|---|---|
| Number of aromatic heavy atoms | 22 |
| Fraction csp3 | 0.12 |
| Ilogp | 3.02 |
| Xlogp3 | 4.37 |
| Wlogp | 3.98 |
| Mlogp | 4.02 |
| Silicos-it log p | 4.76 |
| Consensus log p | 4.03 |
| Esol log s | -5.16 |
| Esol solubility (mg/ml) | 0.00276 |
| Esol solubility (mol/l) | 0.00000688 |
| Esol class | Moderately |
| Ali log s | -5.43 |
| Ali solubility (mg/ml) | 0.00149 |
| Ali solubility (mol/l) | 0.00000372 |
| Ali class | Moderately |
| Silicos-it logsw | -8.86 |
| Silicos-it solubility (mg/ml) | 0.00000055 |
| Silicos-it solubility (mol/l) | 1.39E-09 |
| Silicos-it class | Poorly soluble |
| Pgp substrate | |
| Log kp (cm/s) | -5.65 |
| 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 | 2.76 |
| Pharmacokinetic Properties (ADMETLab) | |
|---|---|
| Logs | -4.717 |
| Logd | 3.396 |
| Logp | 3.296 |
| F (20%) | 0.666 |
| F (30%) | 0.487 |
| Mdck | - |
| Ppb | 97.28% |
| Vdss | 2.28 |
| Fu | 2.41% |
| Cyp1a2-inh | 0.754 |
| Cyp1a2-sub | 0.083 |
| Cyp2c19-inh | 0.941 |
| Cyp2c19-sub | 0.069 |
| Cl | 5.888 |
| T12 | 0.121 |
| H-ht | 0.897 |
| Dili | 0.637 |
| Roa | 0.07 |
| Fdamdd | 0.809 |
| Skinsen | 0.159 |
| Ec | 0.003 |
| Ei | 0.015 |
| Respiratory | 0.058 |
| Bcf | 1.241 |
| Igc50 | 4.32 |
| Lc50 | 5.236 |
| Lc50dm | 6.56 |
| Nr-ar | 0.011 |
| Nr-ar-lbd | 0.004 |
| Nr-ahr | 0.653 |
| Nr-aromatase | 0.817 |
| Nr-er | 0.21 |
| Nr-er-lbd | 0.006 |
| Nr-ppar-gamma | 0.079 |
| Sr-are | 0.509 |
| Sr-atad5 | 0.017 |
| Sr-hse | 0.032 |
| Sr-mmp | 0.317 |
| Sr-p53 | 0.047 |
| Vol | 414.435 |
| Dense | 0.968 |
| Flex | 0.28 |
| Nstereo | 0 |
| Nongenotoxic carcinogenicity | 1 |
| Ld50 oral | 0 |
| Genotoxic carcinogenicity mutagenicity | 0 |
| Surechembl | 0 |
| Nonbiodegradable | 2 |
| Skin sensitization | 0 |
| Acute aquatic toxicity | - |
| Toxicophores | 0 |
| Qed | 0.537 |
| Synth | 2.052 |
| Fsp3 | 0.125 |
| Mce-18 | 21 |
| Natural product-likeness | -1.446 |
| Alarm nmr | 0 |
| Bms | 0 |
| Chelating | 0 |
| Pfizer | - |
| Gsk | Rejected |
| Goldentriangle | Accepted |