| General Information | |
|---|---|
| ZINC ID | ZINC000084633982 |
| Molecular Weight (Da) | 342 |
| SMILES | O=C(NC1CCCCCC1)c1cccn(Cc2ccc(F)cc2)c1=O |
| Molecular Formula | C20F1N2O2 |
| Action | Antagonist |
| Physicochemical Details | |
|---|---|
| Molar Refractivity | 94.705 |
| HBA | 2 |
| HBD | 1 |
| Rotatable Bonds | 4 |
| Heavy Atoms | 25 |
| LogP | 4.182 |
| Activity (Ki) in nM | 6.31 |
| Polar Surface Area (PSA) | 51.1 |
| 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 | 1.038 |
| Pharmacokinetic Properties (SwissADME) | |
|---|---|
| Number of aromatic heavy atoms | 12 |
| Fraction csp3 | 0.4 |
| Ilogp | 3.65 |
| Xlogp3 | 3.82 |
| Wlogp | 3.91 |
| Mlogp | 3.44 |
| Silicos-it log p | 3.86 |
| Consensus log p | 3.74 |
| Esol log s | -4.39 |
| Esol solubility (mg/ml) | 0.0138 |
| Esol solubility (mol/l) | 0.0000403 |
| Esol class | Moderately |
| Ali log s | -4.59 |
| Ali solubility (mg/ml) | 0.00884 |
| Ali solubility (mol/l) | 0.0000258 |
| Ali class | Moderately |
| Silicos-it logsw | -5.99 |
| Silicos-it solubility (mg/ml) | 0.000351 |
| Silicos-it solubility (mol/l) | 0.00000103 |
| Silicos-it class | Moderately soluble |
| Pgp substrate | |
| Log kp (cm/s) | -5.68 |
| 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 | 1 |
| Synthetic accessibility | 2.6 |
| Pharmacokinetic Properties (ADMETLab) | |
|---|---|
| Logs | -5.128 |
| Logd | 3.588 |
| Logp | 3.458 |
| F (20%) | 0.18 |
| F (30%) | 0.691 |
| Mdck | 2.41E-05 |
| Ppb | 0.9487 |
| Vdss | 1.863 |
| Fu | 0.0202 |
| Cyp1a2-inh | 0.419 |
| Cyp1a2-sub | 0.119 |
| Cyp2c19-inh | 0.833 |
| Cyp2c19-sub | 0.111 |
| Cl | 5.419 |
| T12 | 0.048 |
| H-ht | 0.758 |
| Dili | 0.472 |
| Roa | 0.098 |
| Fdamdd | 0.791 |
| Skinsen | 0.27 |
| Ec | 0.003 |
| Ei | 0.024 |
| Respiratory | 0.098 |
| Bcf | 0.778 |
| Igc50 | 4.129 |
| Lc50 | 4.45 |
| Lc50dm | 6.048 |
| Nr-ar | 0.03 |
| Nr-ar-lbd | 0.004 |
| Nr-ahr | 0.092 |
| Nr-aromatase | 0.897 |
| Nr-er | 0.211 |
| Nr-er-lbd | 0.006 |
| Nr-ppar-gamma | 0.667 |
| Sr-are | 0.423 |
| Sr-atad5 | 0.006 |
| Sr-hse | 0.612 |
| Sr-mmp | 0.568 |
| Sr-p53 | 0.037 |
| Vol | 355.993 |
| Dense | 0.961 |
| Flex | 0.238 |
| Nstereo | 0 |
| Nongenotoxic carcinogenicity | 1 |
| Ld50 oral | 0 |
| Genotoxic carcinogenicity mutagenicity | 0 |
| Surechembl | 0 |
| Nonbiodegradable | 2 |
| Skin sensitization | 0 |
| Acute aquatic toxicity | 1 |
| Toxicophores | 0 |
| Qed | 0.865 |
| Synth | 1.968 |
| Fsp3 | 0.4 |
| Mce-18 | 40 |
| Natural product-likeness | -1.565 |
| Alarm nmr | 0 |
| Bms | 0 |
| Chelating | 0 |
| Pfizer | 1 |
| Gsk | Accepted |
| Goldentriangle | Accepted |