| General Information | |
|---|---|
| ZINC ID | ZINC000045284729 |
| Molecular Weight (Da) | 370 |
| SMILES | Cc1c(C(=O)NC2CCCC2)nn(-c2ccc(F)cc2F)c1-n1cccc1 |
| Molecular Formula | C20F2N4O1 |
| Action | Antagonist |
| Physicochemical Details | |
|---|---|
| Molar Refractivity | 97.329 |
| HBA | 2 |
| HBD | 1 |
| Rotatable Bonds | 4 |
| Heavy Atoms | 27 |
| LogP | 4.22 |
| Activity (Ki) in nM | 1096.478 |
| Polar Surface Area (PSA) | 51.85 |
| 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 | 0.862 |
| Pharmacokinetic Properties (SwissADME) | |
|---|---|
| Number of aromatic heavy atoms | 16 |
| Fraction csp3 | 0.3 |
| Ilogp | 3.86 |
| Xlogp3 | 4.07 |
| Wlogp | 4.76 |
| Mlogp | 3.86 |
| Silicos-it log p | 3.34 |
| Consensus log p | 3.98 |
| Esol log s | -4.81 |
| Esol solubility (mg/ml) | 0.00575 |
| Esol solubility (mol/l) | 0.0000155 |
| Esol class | Moderately |
| Ali log s | -4.86 |
| Ali solubility (mg/ml) | 0.00507 |
| Ali solubility (mol/l) | 0.0000137 |
| Ali class | Moderately |
| Silicos-it logsw | -5.88 |
| Silicos-it solubility (mg/ml) | 0.000489 |
| Silicos-it solubility (mol/l) | 0.00000132 |
| Silicos-it class | Moderately soluble |
| Pgp substrate | |
| Log kp (cm/s) | -5.67 |
| 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 |
| Pharmacokinetic Properties (ADMETLab) | |
|---|---|
| Logs | -5.24 |
| Logd | 3.731 |
| Logp | 3.984 |
| F (20%) | 0.001 |
| F (30%) | 0.002 |
| Mdck | 2.64E-05 |
| Ppb | 0.9512 |
| Vdss | 0.876 |
| Fu | 0.047 |
| Cyp1a2-inh | 0.649 |
| Cyp1a2-sub | 0.415 |
| Cyp2c19-inh | 0.947 |
| Cyp2c19-sub | 0.454 |
| Cl | 2.839 |
| T12 | 0.096 |
| H-ht | 0.726 |
| Dili | 0.925 |
| Roa | 0.258 |
| Fdamdd | 0.923 |
| Skinsen | 0.203 |
| Ec | 0.003 |
| Ei | 0.012 |
| Respiratory | 0.372 |
| Bcf | 1.343 |
| Igc50 | 2.973 |
| Lc50 | 3.902 |
| Lc50dm | 5.614 |
| Nr-ar | 0.025 |
| Nr-ar-lbd | 0.006 |
| Nr-ahr | 0.815 |
| Nr-aromatase | 0.969 |
| Nr-er | 0.285 |
| Nr-er-lbd | 0.005 |
| Nr-ppar-gamma | 0.933 |
| Sr-are | 0.743 |
| Sr-atad5 | 0.026 |
| Sr-hse | 0.243 |
| Sr-mmp | 0.705 |
| Sr-p53 | 0.906 |
| Vol | 364.071 |
| Dense | 1.017 |
| Flex | 0.227 |
| Nstereo | 0 |
| Nongenotoxic carcinogenicity | 0 |
| Ld50 oral | 0 |
| Genotoxic carcinogenicity mutagenicity | 0 |
| Surechembl | 0 |
| Nonbiodegradable | 1 |
| Skin sensitization | 0 |
| Acute aquatic toxicity | 1 |
| Toxicophores | 2 |
| Qed | 0.757 |
| Synth | 2.538 |
| Fsp3 | 0.3 |
| Mce-18 | 52.462 |
| Natural product-likeness | -1.936 |
| Alarm nmr | 0 |
| Bms | 0 |
| Chelating | 0 |
| Pfizer | 1 |
| Gsk | Accepted |
| Goldentriangle | Accepted |