| General Information | |
|---|---|
| ZINC ID | ZINC000040976925 |
| Molecular Weight (Da) | 393 |
| SMILES | CC(C)(C)c1cc(NC(=O)CCc2nc(-c3ccc(F)cc3Cl)no2)no1 |
| Molecular Formula | C18Cl1F1N4O3 |
| Action | Agonist |
| Physicochemical Details | |
|---|---|
| Molar Refractivity | 95.179 |
| HBA | 6 |
| HBD | 1 |
| Rotatable Bonds | 6 |
| Heavy Atoms | 27 |
| LogP | 3.903 |
| Activity (Ki) in nM | 169.824 |
| Polar Surface Area (PSA) | 94.05 |
| 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 | 0.96137702 |
| Pharmacokinetic Properties (SwissADME) | |
|---|---|
| Number of aromatic heavy atoms | 16 |
| Fraction csp3 | 0.33 |
| Ilogp | 3.53 |
| Xlogp3 | 4.12 |
| Wlogp | 4.62 |
| Mlogp | 2.46 |
| Silicos-it log p | 4.45 |
| Consensus log p | 3.83 |
| Esol log s | -4.85 |
| Esol solubility (mg/ml) | 0.00558 |
| Esol solubility (mol/l) | 0.0000142 |
| Esol class | Moderately |
| Ali log s | -5.8 |
| Ali solubility (mg/ml) | 0.00062 |
| Ali solubility (mol/l) | 0.00000158 |
| Ali class | Moderately |
| Silicos-it logsw | -7.58 |
| Silicos-it solubility (mg/ml) | 0.0000102 |
| Silicos-it solubility (mol/l) | 0.00000002 |
| Silicos-it class | Poorly soluble |
| Pgp substrate | |
| Log kp (cm/s) | -5.77 |
| 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 | 3.51 |
| Pharmacokinetic Properties (ADMETLab) | |
|---|---|
| Logs | -4.514 |
| Logd | 3.431 |
| Logp | 3.548 |
| F (20%) | 0.001 |
| F (30%) | 0.002 |
| Mdck | - |
| Ppb | 99.84% |
| Vdss | 0.375 |
| Fu | 0.89% |
| Cyp1a2-inh | 0.976 |
| Cyp1a2-sub | 0.84 |
| Cyp2c19-inh | 0.949 |
| Cyp2c19-sub | 0.066 |
| Cl | 0.933 |
| T12 | 0.146 |
| H-ht | 0.989 |
| Dili | 0.984 |
| Roa | 0.445 |
| Fdamdd | 0.816 |
| Skinsen | 0.113 |
| Ec | 0.003 |
| Ei | 0.013 |
| Respiratory | 0.982 |
| Bcf | 2.303 |
| Igc50 | 4.06 |
| Lc50 | 5.217 |
| Lc50dm | 5.354 |
| Nr-ar | 0.668 |
| Nr-ar-lbd | 0.12 |
| Nr-ahr | 0.857 |
| Nr-aromatase | 0.021 |
| Nr-er | 0.45 |
| Nr-er-lbd | 0.005 |
| Nr-ppar-gamma | 0.165 |
| Sr-are | 0.698 |
| Sr-atad5 | 0.011 |
| Sr-hse | 0.011 |
| Sr-mmp | 0.296 |
| Sr-p53 | 0.044 |
| Vol | 364.759 |
| Dense | 1.075 |
| Flex | 0.333 |
| Nstereo | 0 |
| Nongenotoxic carcinogenicity | 0 |
| Ld50 oral | 0 |
| Genotoxic carcinogenicity mutagenicity | 0 |
| Surechembl | 0 |
| Nonbiodegradable | 3 |
| Skin sensitization | 0 |
| Acute aquatic toxicity | - |
| Toxicophores | 0 |
| Qed | 0.728 |
| Synth | 3.229 |
| Fsp3 | 0.333 |
| Mce-18 | 20 |
| Natural product-likeness | -1.976 |
| Alarm nmr | 2 |
| Bms | 0 |
| Chelating | 0 |
| Pfizer | - |
| Gsk | Accepted |
| Goldentriangle | Accepted |