| General Information | |
|---|---|
| ZINC ID | ZINC000068247298 |
| Molecular Weight (Da) | 396 |
| SMILES | CC(C)(C)c1cc(NC(=O)[C@@H]2CCCCN2c2ccc(C(F)(F)F)cn2)no1 |
| Molecular Formula | C19F3N4O2 |
| Action | Agonist |
| Physicochemical Details | |
|---|---|
| Molar Refractivity | 96.849 |
| HBA | 4 |
| HBD | 1 |
| Rotatable Bonds | 5 |
| Heavy Atoms | 28 |
| LogP | 4.657 |
| Activity (Ki) in nM | 251.189 |
| Polar Surface Area (PSA) | 71.26 |
| 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 | 0.77575421 |
| Pharmacokinetic Properties (SwissADME) | |
|---|---|
| Number of aromatic heavy atoms | 11 |
| Fraction csp3 | 0.53 |
| Ilogp | 3.19 |
| Xlogp3 | 4.46 |
| Wlogp | 4.96 |
| Mlogp | 2.59 |
| Silicos-it log p | 3.43 |
| Consensus log p | 3.73 |
| Esol log s | -5 |
| Esol solubility (mg/ml) | 0.00394 |
| Esol solubility (mol/l) | 0.00000995 |
| Esol class | Moderately |
| Ali log s | -5.68 |
| Ali solubility (mg/ml) | 0.000836 |
| Ali solubility (mol/l) | 0.00000211 |
| Ali class | Moderately |
| Silicos-it logsw | -5.9 |
| Silicos-it solubility (mg/ml) | 0.0005 |
| Silicos-it solubility (mol/l) | 0.00000126 |
| Silicos-it class | Moderately soluble |
| Pgp substrate | |
| Log kp (cm/s) | -5.55 |
| 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 | 3.88 |
| Pharmacokinetic Properties (ADMETLab) | |
|---|---|
| Logs | -4.721 |
| Logd | 4.069 |
| Logp | 4.22 |
| F (20%) | 0.005 |
| F (30%) | 0.02 |
| Mdck | - |
| Ppb | 97.64% |
| Vdss | 0.858 |
| Fu | 1.91% |
| Cyp1a2-inh | 0.676 |
| Cyp1a2-sub | 0.94 |
| Cyp2c19-inh | 0.885 |
| Cyp2c19-sub | 0.499 |
| Cl | 2.528 |
| T12 | 0.126 |
| H-ht | 0.994 |
| Dili | 0.968 |
| Roa | 0.853 |
| Fdamdd | 0.919 |
| Skinsen | 0.05 |
| Ec | 0.003 |
| Ei | 0.013 |
| Respiratory | 0.974 |
| Bcf | 1.428 |
| Igc50 | 4.131 |
| Lc50 | 5.744 |
| Lc50dm | 5.89 |
| Nr-ar | 0.114 |
| Nr-ar-lbd | 0.004 |
| Nr-ahr | 0.291 |
| Nr-aromatase | 0.881 |
| Nr-er | 0.422 |
| Nr-er-lbd | 0.039 |
| Nr-ppar-gamma | 0.506 |
| Sr-are | 0.729 |
| Sr-atad5 | 0.005 |
| Sr-hse | 0.147 |
| Sr-mmp | 0.509 |
| Sr-p53 | 0.581 |
| Vol | 375.462 |
| Dense | 1.055 |
| Flex | 0.263 |
| Nstereo | 1 |
| Nongenotoxic carcinogenicity | 0 |
| Ld50 oral | 0 |
| Genotoxic carcinogenicity mutagenicity | 1 |
| Surechembl | 0 |
| Nonbiodegradable | 4 |
| Skin sensitization | 0 |
| Acute aquatic toxicity | - |
| Toxicophores | 0 |
| Qed | 0.838 |
| Synth | 3.765 |
| Fsp3 | 0.526 |
| Mce-18 | 73.586 |
| Natural product-likeness | -1.365 |
| Alarm nmr | 3 |
| Bms | 0 |
| Chelating | 0 |
| Pfizer | - |
| Gsk | Rejected |
| Goldentriangle | Accepted |