| General Information | |
|---|---|
| ZINC ID | ZINC000084729658 |
| Molecular Weight (Da) | 474 |
| SMILES | COc1cnc(-c2cccc3c2C[C@H](NC(=O)c2ccc(COCC(F)(F)F)nc2)CO3)cn1 |
| Molecular Formula | C23F3N4O4 |
| Action | Antagonist |
| Physicochemical Details | |
|---|---|
| Molar Refractivity | 114.782 |
| HBA | 7 |
| HBD | 1 |
| Rotatable Bonds | 8 |
| Heavy Atoms | 34 |
| LogP | 2.821 |
| Activity (Ki) in nM | 5011.87 |
| Polar Surface Area (PSA) | 95.46 |
| 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 | 0.85835814 |
| Pharmacokinetic Properties (SwissADME) | |
|---|---|
| Number of aromatic heavy atoms | 18 |
| Fraction csp3 | 0.3 |
| Ilogp | 3.21 |
| Xlogp3 | 2.52 |
| Wlogp | 4.47 |
| Mlogp | 0.79 |
| Silicos-it log p | 4.26 |
| Consensus log p | 3.05 |
| Esol log s | -4.17 |
| Esol solubility (mg/ml) | 0.0323 |
| Esol solubility (mol/l) | 0.0000681 |
| Esol class | Moderately |
| Ali log s | -4.17 |
| Ali solubility (mg/ml) | 0.032 |
| Ali solubility (mol/l) | 0.0000675 |
| Ali class | Moderately |
| Silicos-it logsw | -8.07 |
| Silicos-it solubility (mg/ml) | 0.00000405 |
| Silicos-it solubility (mol/l) | 8.53E-09 |
| Silicos-it class | Poorly soluble |
| Pgp substrate | |
| Log kp (cm/s) | -7.4 |
| 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 | 4.02 |
| Pharmacokinetic Properties (ADMETLab) | |
|---|---|
| Logs | -5.323 |
| Logd | 3.088 |
| Logp | 3.679 |
| F (20%) | 0.002 |
| F (30%) | 0.046 |
| Mdck | - |
| Ppb | 94.97% |
| Vdss | 2.073 |
| Fu | 5.04% |
| Cyp1a2-inh | 0.329 |
| Cyp1a2-sub | 0.695 |
| Cyp2c19-inh | 0.376 |
| Cyp2c19-sub | 0.101 |
| Cl | 4.037 |
| T12 | 0.076 |
| H-ht | 0.908 |
| Dili | 0.965 |
| Roa | 0.243 |
| Fdamdd | 0.956 |
| Skinsen | 0.666 |
| Ec | 0.003 |
| Ei | 0.008 |
| Respiratory | 0.211 |
| Bcf | 1.473 |
| Igc50 | 3.216 |
| Lc50 | 4.251 |
| Lc50dm | 5.899 |
| Nr-ar | 0.014 |
| Nr-ar-lbd | 0.014 |
| Nr-ahr | 0.608 |
| Nr-aromatase | 0.801 |
| Nr-er | 0.253 |
| Nr-er-lbd | 0.012 |
| Nr-ppar-gamma | 0.92 |
| Sr-are | 0.441 |
| Sr-atad5 | 0.569 |
| Sr-hse | 0.471 |
| Sr-mmp | 0.272 |
| Sr-p53 | 0.875 |
| Vol | 443.124 |
| Dense | 1.07 |
| Flex | 0.375 |
| Nstereo | 1 |
| Nongenotoxic carcinogenicity | 0 |
| Ld50 oral | 0 |
| Genotoxic carcinogenicity mutagenicity | 0 |
| Surechembl | 0 |
| Nonbiodegradable | 3 |
| Skin sensitization | 0 |
| Acute aquatic toxicity | - |
| Toxicophores | 0 |
| Qed | 0.561 |
| Synth | 3.35 |
| Fsp3 | 0.304 |
| Mce-18 | 76.8 |
| Natural product-likeness | -1.143 |
| Alarm nmr | 1 |
| Bms | 0 |
| Chelating | 0 |
| Pfizer | - |
| Gsk | Rejected |
| Goldentriangle | Accepted |