| General Information | |
|---|---|
| ZINC ID | ZINC000058581191 |
| Molecular Weight (Da) | 433 |
| SMILES | COc1cc(F)ccc1-c1cccc(Cn2cnc3ccc(NC(=O)C(C)(C)C)cc32)n1 |
| Molecular Formula | C25F1N4O2 |
| Action | Antagonist |
| Physicochemical Details | |
|---|---|
| Molar Refractivity | 118.993 |
| HBA | 4 |
| HBD | 1 |
| Rotatable Bonds | 6 |
| Heavy Atoms | 32 |
| LogP | 4.957 |
| Activity (Ki) in nM | 72.4436 |
| Polar Surface Area (PSA) | 69.04 |
| 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 | 0.932 |
| Pharmacokinetic Properties (SwissADME) | |
|---|---|
| Number of aromatic heavy atoms | 21 |
| Fraction csp3 | 0.24 |
| Ilogp | 3.52 |
| Xlogp3 | 4.31 |
| Wlogp | 5.51 |
| Mlogp | 2.97 |
| Silicos-it log p | 4.79 |
| Consensus log p | 4.22 |
| Esol log s | -5.26 |
| Esol solubility (mg/ml) | 0.00237 |
| Esol solubility (mol/l) | 0.00000549 |
| Esol class | Moderately |
| Ali log s | -5.47 |
| Ali solubility (mg/ml) | 0.00145 |
| Ali solubility (mol/l) | 0.00000336 |
| Ali class | Moderately |
| Silicos-it logsw | -8.66 |
| Silicos-it solubility (mg/ml) | 0.00000094 |
| Silicos-it solubility (mol/l) | 2.18E-09 |
| Silicos-it class | Poorly soluble |
| Pgp substrate | |
| Log kp (cm/s) | -5.88 |
| 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 | 3.32 |
| Pharmacokinetic Properties (ADMETLab) | |
|---|---|
| Logs | -5.773 |
| Logd | 3.742 |
| Logp | 4.396 |
| F (20%) | 0.005 |
| F (30%) | 0.12 |
| Mdck | - |
| Ppb | 97.08% |
| Vdss | 1.615 |
| Fu | 2.30% |
| Cyp1a2-inh | 0.625 |
| Cyp1a2-sub | 0.82 |
| Cyp2c19-inh | 0.922 |
| Cyp2c19-sub | 0.09 |
| Cl | 4.584 |
| T12 | 0.151 |
| H-ht | 0.673 |
| Dili | 0.927 |
| Roa | 0.139 |
| Fdamdd | 0.952 |
| Skinsen | 0.434 |
| Ec | 0.003 |
| Ei | 0.013 |
| Respiratory | 0.905 |
| Bcf | 1.995 |
| Igc50 | 4.374 |
| Lc50 | 5.89 |
| Lc50dm | 6.525 |
| Nr-ar | 0.377 |
| Nr-ar-lbd | 0.011 |
| Nr-ahr | 0.919 |
| Nr-aromatase | 0.924 |
| Nr-er | 0.371 |
| Nr-er-lbd | 0.008 |
| Nr-ppar-gamma | 0.137 |
| Sr-are | 0.814 |
| Sr-atad5 | 0.085 |
| Sr-hse | 0.445 |
| Sr-mmp | 0.796 |
| Sr-p53 | 0.764 |
| Vol | 445.364 |
| Dense | 0.97 |
| Flex | 0.304 |
| Nstereo | 0 |
| Nongenotoxic carcinogenicity | 1 |
| Ld50 oral | 0 |
| Genotoxic carcinogenicity mutagenicity | 1 |
| Surechembl | 0 |
| Nonbiodegradable | 4 |
| Skin sensitization | 4 |
| Acute aquatic toxicity | - |
| Toxicophores | 2 |
| Qed | 0.466 |
| Synth | 2.475 |
| Fsp3 | 0.24 |
| Mce-18 | 25 |
| Natural product-likeness | -1.772 |
| Alarm nmr | 1 |
| Bms | 0 |
| Chelating | 0 |
| Pfizer | - |
| Gsk | Rejected |
| Goldentriangle | Accepted |