| General Information | |
|---|---|
| ZINC ID | ZINC000068245136 |
| Molecular Weight (Da) | 417 |
| SMILES | CC(C)(C)c1cc(NC(=O)[C@@H]2CCCN2c2ncc(C(F)(F)F)cc2Cl)no1 |
| Molecular Formula | C18Cl1F3N4O2 |
| Action | Agonist |
| Physicochemical Details | |
|---|---|
| Molar Refractivity | 97.053 |
| HBA | 4 |
| HBD | 1 |
| Rotatable Bonds | 5 |
| Heavy Atoms | 28 |
| LogP | 4.865 |
| Activity (Ki) in nM | 7.0795 |
| 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 | 0.841 |
| Pharmacokinetic Properties (SwissADME) | |
|---|---|
| Number of aromatic heavy atoms | 11 |
| Fraction csp3 | 0.5 |
| Ilogp | 3.28 |
| Xlogp3 | 4.73 |
| Wlogp | 5.23 |
| Mlogp | 2.86 |
| Silicos-it log p | 3.84 |
| Consensus log p | 3.99 |
| Esol log s | -5.3 |
| Esol solubility (mg/ml) | 0.00209 |
| Esol solubility (mol/l) | 0.00000502 |
| Esol class | Moderately |
| Ali log s | -5.96 |
| Ali solubility (mg/ml) | 0.000461 |
| Ali solubility (mol/l) | 0.00000111 |
| Ali class | Moderately |
| Silicos-it logsw | -6.22 |
| Silicos-it solubility (mg/ml) | 0.000252 |
| Silicos-it solubility (mol/l) | 0.0000006 |
| Silicos-it class | Poorly soluble |
| Pgp substrate | |
| Log kp (cm/s) | -5.48 |
| 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 | 3.87 |
| Pharmacokinetic Properties (ADMETLab) | |
|---|---|
| Logs | -4.89 |
| Logd | 4.166 |
| Logp | 4.235 |
| F (20%) | 0.004 |
| F (30%) | 0.043 |
| Mdck | - |
| Ppb | 98.62% |
| Vdss | 0.99 |
| Fu | 1.59% |
| Cyp1a2-inh | 0.4 |
| Cyp1a2-sub | 0.953 |
| Cyp2c19-inh | 0.912 |
| Cyp2c19-sub | 0.715 |
| Cl | 2.497 |
| T12 | 0.104 |
| H-ht | 0.994 |
| Dili | 0.973 |
| Roa | 0.814 |
| Fdamdd | 0.932 |
| Skinsen | 0.044 |
| Ec | 0.003 |
| Ei | 0.011 |
| Respiratory | 0.975 |
| Bcf | 1.749 |
| Igc50 | 4.321 |
| Lc50 | 6.141 |
| Lc50dm | 6.093 |
| Nr-ar | 0.078 |
| Nr-ar-lbd | 0.004 |
| Nr-ahr | 0.39 |
| Nr-aromatase | 0.857 |
| Nr-er | 0.398 |
| Nr-er-lbd | 0.026 |
| Nr-ppar-gamma | 0.805 |
| Sr-are | 0.801 |
| Sr-atad5 | 0.004 |
| Sr-hse | 0.148 |
| Sr-mmp | 0.793 |
| Sr-p53 | 0.695 |
| Vol | 373.377 |
| Dense | 1.114 |
| Flex | 0.278 |
| Nstereo | 1 |
| Nongenotoxic carcinogenicity | 0 |
| Ld50 oral | 0 |
| Genotoxic carcinogenicity mutagenicity | 1 |
| Surechembl | 0 |
| Nonbiodegradable | 5 |
| Skin sensitization | 0 |
| Acute aquatic toxicity | - |
| Toxicophores | 0 |
| Qed | 0.8 |
| Synth | 3.874 |
| Fsp3 | 0.5 |
| Mce-18 | 75.815 |
| Natural product-likeness | -1.344 |
| Alarm nmr | 3 |
| Bms | 0 |
| Chelating | 0 |
| Pfizer | - |
| Gsk | Rejected |
| Goldentriangle | Accepted |