| General Information | |
|---|---|
| ZINC ID | ZINC000071318388 |
| Molecular Weight (Da) | 434 |
| SMILES | COc1ccc(-c2c(C)c(C(=O)NC3(C#N)CCOCC3)nn2-c2ccccc2F)cc1 |
| Molecular Formula | C24F1N4O3 |
| Action | Antagonist |
| Physicochemical Details | |
|---|---|
| Molar Refractivity | 120.044 |
| HBA | 5 |
| HBD | 1 |
| Rotatable Bonds | 5 |
| Heavy Atoms | 32 |
| LogP | 3.486 |
| Activity (Ki) in nM | 114.815 |
| Polar Surface Area (PSA) | 89.17 |
| 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 | 0.98893612 |
| Pharmacokinetic Properties (SwissADME) | |
|---|---|
| Number of aromatic heavy atoms | 17 |
| Fraction csp3 | 0.29 |
| Ilogp | 3.75 |
| Xlogp3 | 3.58 |
| Wlogp | 4.22 |
| Mlogp | 2.21 |
| Silicos-it log p | 4.13 |
| Consensus log p | 3.58 |
| Esol log s | -4.79 |
| Esol solubility (mg/ml) | 0.00711 |
| Esol solubility (mol/l) | 0.0000164 |
| Esol class | Moderately |
| Ali log s | -5.14 |
| Ali solubility (mg/ml) | 0.00316 |
| Ali solubility (mol/l) | 0.00000727 |
| Ali class | Moderately |
| Silicos-it logsw | -7.33 |
| Silicos-it solubility (mg/ml) | 0.0000202 |
| Silicos-it solubility (mol/l) | 4.65E-08 |
| Silicos-it class | Poorly soluble |
| Pgp substrate | |
| Log kp (cm/s) | -6.41 |
| 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 | 3.4 |
| Pharmacokinetic Properties (ADMETLab) | |
|---|---|
| Logs | -5.027 |
| Logd | 2.927 |
| Logp | 3.018 |
| F (20%) | 0.007 |
| F (30%) | 0.019 |
| Mdck | - |
| Ppb | 94.53% |
| Vdss | 0.771 |
| Fu | 4.71% |
| Cyp1a2-inh | 0.229 |
| Cyp1a2-sub | 0.285 |
| Cyp2c19-inh | 0.685 |
| Cyp2c19-sub | 0.081 |
| Cl | 5.855 |
| T12 | 0.131 |
| H-ht | 0.935 |
| Dili | 0.977 |
| Roa | 0.945 |
| Fdamdd | 0.795 |
| Skinsen | 0.095 |
| Ec | 0.003 |
| Ei | 0.012 |
| Respiratory | 0.875 |
| Bcf | 1.133 |
| Igc50 | 3.105 |
| Lc50 | 4.591 |
| Lc50dm | 5.903 |
| Nr-ar | 0.004 |
| Nr-ar-lbd | 0.019 |
| Nr-ahr | 0.789 |
| Nr-aromatase | 0.911 |
| Nr-er | 0.762 |
| Nr-er-lbd | 0.014 |
| Nr-ppar-gamma | 0.502 |
| Sr-are | 0.834 |
| Sr-atad5 | 0.324 |
| Sr-hse | 0.067 |
| Sr-mmp | 0.64 |
| Sr-p53 | 0.958 |
| Vol | 436.859 |
| Dense | 0.994 |
| Flex | 0.24 |
| Nstereo | 0 |
| Nongenotoxic carcinogenicity | 1 |
| Ld50 oral | 0 |
| Genotoxic carcinogenicity mutagenicity | 0 |
| Surechembl | 0 |
| Nonbiodegradable | 2 |
| Skin sensitization | 1 |
| Acute aquatic toxicity | - |
| Toxicophores | 2 |
| Qed | 0.66 |
| Synth | 2.647 |
| Fsp3 | 0.292 |
| Mce-18 | 55.742 |
| Natural product-likeness | -1.449 |
| Alarm nmr | 1 |
| Bms | 1 |
| Chelating | 0 |
| Pfizer | - |
| Gsk | Rejected |
| Goldentriangle | Accepted |