| General Information | |
|---|---|
| ZINC ID | ZINC000040974706 |
| Molecular Weight (Da) | 391 |
| SMILES | CC(C)(C)c1ncc(OCCCc2nc(-c3ccc(F)cc3Cl)no2)cn1 |
| Molecular Formula | C19Cl1F1N4O2 |
| Action | Agonist |
| Physicochemical Details | |
|---|---|
| Molar Refractivity | 97.931 |
| HBA | 6 |
| HBD | 0 |
| Rotatable Bonds | 7 |
| Heavy Atoms | 27 |
| LogP | 4.052 |
| Activity (Ki) in nM | 537.032 |
| Polar Surface Area (PSA) | 73.93 |
| 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 | 0.99194127 |
| Pharmacokinetic Properties (SwissADME) | |
|---|---|
| Number of aromatic heavy atoms | 17 |
| Fraction csp3 | 0.37 |
| Ilogp | 4.09 |
| Xlogp3 | 4.84 |
| Wlogp | 5.05 |
| Mlogp | 2.71 |
| Silicos-it log p | 5.27 |
| Consensus log p | 4.39 |
| Esol log s | -5.32 |
| Esol solubility (mg/ml) | 0.00189 |
| Esol solubility (mol/l) | 0.00000483 |
| Esol class | Moderately |
| Ali log s | -6.13 |
| Ali solubility (mg/ml) | 0.000292 |
| Ali solubility (mol/l) | 0.00000074 |
| Ali class | Poorly sol |
| Silicos-it logsw | -8.15 |
| Silicos-it solubility (mg/ml) | 0.00000279 |
| Silicos-it solubility (mol/l) | 7.14E-09 |
| Silicos-it class | Poorly soluble |
| Pgp substrate | |
| Log kp (cm/s) | -5.25 |
| 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 | 3.57 |
| Pharmacokinetic Properties (ADMETLab) | |
|---|---|
| Logs | -5.052 |
| Logd | 3.874 |
| Logp | 4.495 |
| F (20%) | 0.002 |
| F (30%) | 0.029 |
| Mdck | - |
| Ppb | 99.62% |
| Vdss | 2.768 |
| Fu | 0.81% |
| Cyp1a2-inh | 0.659 |
| Cyp1a2-sub | 0.686 |
| Cyp2c19-inh | 0.803 |
| Cyp2c19-sub | 0.063 |
| Cl | 3.012 |
| T12 | 0.053 |
| H-ht | 0.87 |
| Dili | 0.978 |
| Roa | 0.318 |
| Fdamdd | 0.784 |
| Skinsen | 0.396 |
| Ec | 0.003 |
| Ei | 0.012 |
| Respiratory | 0.923 |
| Bcf | 2.288 |
| Igc50 | 3.895 |
| Lc50 | 4.063 |
| Lc50dm | 5.082 |
| Nr-ar | 0.186 |
| Nr-ar-lbd | 0.017 |
| Nr-ahr | 0.463 |
| Nr-aromatase | 0.684 |
| Nr-er | 0.484 |
| Nr-er-lbd | 0.005 |
| Nr-ppar-gamma | 0.07 |
| Sr-are | 0.889 |
| Sr-atad5 | 0.021 |
| Sr-hse | 0.509 |
| Sr-mmp | 0.421 |
| Sr-p53 | 0.276 |
| Vol | 373.265 |
| Dense | 1.045 |
| Flex | 0.412 |
| 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 | 0.571 |
| Synth | 2.542 |
| Fsp3 | 0.368 |
| Mce-18 | 19 |
| Natural product-likeness | -2.077 |
| Alarm nmr | 1 |
| Bms | 0 |
| Chelating | 0 |
| Pfizer | - |
| Gsk | Rejected |
| Goldentriangle | Accepted |