| General Information | |
|---|---|
| ZINC ID | ZINC000013493228 |
| Molecular Weight (Da) | 408 |
| SMILES | COc1ccc(-c2c(C)c(C(=O)NN3CCCCC3)nn2-c2ccccc2F)cc1 |
| Molecular Formula | C23F1N4O2 |
| Action | Antagonist |
| Physicochemical Details | |
|---|---|
| Molar Refractivity | 115.222 |
| HBA | 4 |
| HBD | 1 |
| Rotatable Bonds | 5 |
| Heavy Atoms | 30 |
| LogP | 4.877 |
| Activity (Ki) in nM | 38.0189 |
| Polar Surface Area (PSA) | 59.39 |
| 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 | 0.974 |
| Pharmacokinetic Properties (SwissADME) | |
|---|---|
| Number of aromatic heavy atoms | 17 |
| Fraction csp3 | 0.3 |
| Ilogp | 4.18 |
| Xlogp3 | 4.68 |
| Wlogp | 4.17 |
| Mlogp | 3.69 |
| Silicos-it log p | 3.63 |
| Consensus log p | 4.07 |
| Esol log s | -5.34 |
| Esol solubility (mg/ml) | 0.00185 |
| Esol solubility (mol/l) | 0.00000453 |
| Esol class | Moderately |
| Ali log s | -5.65 |
| Ali solubility (mg/ml) | 0.000904 |
| Ali solubility (mol/l) | 0.00000221 |
| Ali class | Moderately |
| Silicos-it logsw | -6.88 |
| Silicos-it solubility (mg/ml) | 0.0000541 |
| Silicos-it solubility (mol/l) | 0.00000013 |
| Silicos-it class | Poorly soluble |
| Pgp substrate | |
| Log kp (cm/s) | -5.47 |
| 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 | 3.43 |
| Pharmacokinetic Properties (ADMETLab) | |
|---|---|
| Logs | -5.094 |
| Logd | 3.484 |
| Logp | 3.759 |
| F (20%) | 0.001 |
| F (30%) | 0.002 |
| Mdck | - |
| Ppb | 97.02% |
| Vdss | 1.014 |
| Fu | 3.71% |
| Cyp1a2-inh | 0.1 |
| Cyp1a2-sub | 0.836 |
| Cyp2c19-inh | 0.792 |
| Cyp2c19-sub | 0.882 |
| Cl | 8.886 |
| T12 | 0.06 |
| H-ht | 0.926 |
| Dili | 0.936 |
| Roa | 0.741 |
| Fdamdd | 0.415 |
| Skinsen | 0.067 |
| Ec | 0.003 |
| Ei | 0.013 |
| Respiratory | 0.887 |
| Bcf | 1.401 |
| Igc50 | 4.324 |
| Lc50 | 5.431 |
| Lc50dm | 6.332 |
| Nr-ar | 0.014 |
| Nr-ar-lbd | 0.009 |
| Nr-ahr | 0.813 |
| Nr-aromatase | 0.937 |
| Nr-er | 0.805 |
| Nr-er-lbd | 0.016 |
| Nr-ppar-gamma | 0.517 |
| Sr-are | 0.864 |
| Sr-atad5 | 0.546 |
| Sr-hse | 0.061 |
| Sr-mmp | 0.803 |
| Sr-p53 | 0.902 |
| Vol | 416.045 |
| Dense | 0.981 |
| Flex | 0.25 |
| Nstereo | 0 |
| Nongenotoxic carcinogenicity | 2 |
| Ld50 oral | 0 |
| Genotoxic carcinogenicity mutagenicity | 1 |
| Surechembl | 0 |
| Nonbiodegradable | 1 |
| Skin sensitization | 0 |
| Acute aquatic toxicity | - |
| Toxicophores | 1 |
| Qed | 0.69 |
| Synth | 2.362 |
| Fsp3 | 0.304 |
| Mce-18 | 51.333 |
| Natural product-likeness | -1.35 |
| Alarm nmr | 1 |
| Bms | 0 |
| Chelating | 0 |
| Pfizer | - |
| Gsk | Rejected |
| Goldentriangle | Accepted |