| General Information | |
|---|---|
| ZINC ID | ZINC000040392988 |
| Molecular Weight (Da) | 439 |
| SMILES | CC(C)c1cc(Nc2cccc(C(F)(F)F)c2F)ncc1C(=O)NCC1CCOCC1 |
| Molecular Formula | C22F4N3O2 |
| Action | Agonist |
| Physicochemical Details | |
|---|---|
| Molar Refractivity | 109.852 |
| HBA | 3 |
| HBD | 2 |
| Rotatable Bonds | 7 |
| Heavy Atoms | 31 |
| LogP | 4.741 |
| Activity (Ki) in nM | 63.096 |
| Polar Surface Area (PSA) | 63.25 |
| 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 | 0.80892401 |
| Pharmacokinetic Properties (SwissADME) | |
|---|---|
| Number of aromatic heavy atoms | 12 |
| Fraction csp3 | 0.45 |
| Ilogp | 3.71 |
| Xlogp3 | 4.71 |
| Wlogp | 6.84 |
| Mlogp | 3.58 |
| Silicos-it log p | 5.32 |
| Consensus log p | 4.83 |
| Esol log s | -5.29 |
| Esol solubility (mg/ml) | 2.25E-03 |
| Esol solubility (mol/l) | 5.12E-06 |
| Esol class | Moderately |
| Ali log s | -5.77 |
| Ali solubility (mg/ml) | 7.51E-04 |
| Ali solubility (mol/l) | 1.71E-06 |
| Ali class | Moderately |
| Silicos-it logsw | -7.77 |
| Silicos-it solubility (mg/ml) | 7.45E-06 |
| Silicos-it solubility (mol/l) | 1.69E-08 |
| Silicos-it class | Poorly soluble |
| Pgp substrate | |
| Log kp (cm/s) | -5.64 |
| Lipinski number of violations | 0 |
| Ghose number of violations | 1 |
| Veber number of violations | 0 |
| Egan number of violations | 1 |
| Muegge number of violations | 0 |
| Bioavailability score | 0.55 |
| Pains number of alerts | 0 |
| Brenk number of alerts | 0 |
| Leadlikeness number of violations | 3 |
| Synthetic accessibility | 3.31 |
| Pharmacokinetic Properties (ADMETLab) | |
|---|---|
| Logs | -4.683 |
| Logd | 4.209 |
| Logp | 4.47 |
| F (20%) | 0.006 |
| F (30%) | 0.001 |
| Mdck | 2.00E-05 |
| Ppb | 0.9748 |
| Vdss | 1.991 |
| Fu | 0.0164 |
| Cyp1a2-inh | 0.362 |
| Cyp1a2-sub | 0.63 |
| Cyp2c19-inh | 0.966 |
| Cyp2c19-sub | 0.207 |
| Cl | 4.574 |
| T12 | 0.039 |
| H-ht | 0.944 |
| Dili | 0.495 |
| Roa | 0.856 |
| Fdamdd | 0.938 |
| Skinsen | 0.036 |
| Ec | 0.003 |
| Ei | 0.014 |
| Respiratory | 0.792 |
| Bcf | 1.711 |
| Igc50 | 4.321 |
| Lc50 | 5.434 |
| Lc50dm | 6.669 |
| Nr-ar | 0.008 |
| Nr-ar-lbd | 0.003 |
| Nr-ahr | 0.883 |
| Nr-aromatase | 0.969 |
| Nr-er | 0.238 |
| Nr-er-lbd | 0.011 |
| Nr-ppar-gamma | 0.049 |
| Sr-are | 0.559 |
| Sr-atad5 | 0.004 |
| Sr-hse | 0.726 |
| Sr-mmp | 0.684 |
| Sr-p53 | 0.212 |
| Vol | 419.785 |
| Dense | 1.046 |
| Flex | 20 |
| Nstereo | 0.35 |
| Nongenotoxic carcinogenicity | 0 |
| Ld50 oral | 1 |
| Genotoxic carcinogenicity mutagenicity | 0 |
| Surechembl | 0 |
| Nonbiodegradable | 0 |
| Skin sensitization | 4 |
| Acute aquatic toxicity | 0 |
| Toxicophores | 3 |
| Qed | 1 |
| Synth | 0.664 |
| Fsp3 | 3.186 |
| Mce-18 | 0.455 |
| Natural product-likeness | 48.562 |
| Alarm nmr | -1.042 |
| Bms | 1 |
| Chelating | 0 |
| Pfizer | 0 |
| Gsk | Rejected |
| Goldentriangle | Rejected |