| General Information | |
|---|---|
| ZINC ID | ZINC000147442712 |
| Molecular Weight (Da) | 395 |
| SMILES | CC(C)(C)c1cc(NC(=O)[C@]2(C)CCCN2c2ccc(C(F)(F)F)cc2)no1 |
| Molecular Formula | C20F3N3O2 |
| Action | Agonist |
| Physicochemical Details | |
|---|---|
| Molar Refractivity | 98.804 |
| HBA | 3 |
| HBD | 1 |
| Rotatable Bonds | 5 |
| Heavy Atoms | 28 |
| LogP | 5.121 |
| Activity (Ki) in nM | 15.1356 |
| Polar Surface Area (PSA) | 58.37 |
| 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 | 0.825 |
| Pharmacokinetic Properties (SwissADME) | |
|---|---|
| Number of aromatic heavy atoms | 11 |
| Fraction csp3 | 0.5 |
| Ilogp | 3.48 |
| Xlogp3 | 5.03 |
| Wlogp | 5.57 |
| Mlogp | 3.22 |
| Silicos-it log p | 4.25 |
| Consensus log p | 4.31 |
| Esol log s | -5.36 |
| Esol solubility (mg/ml) | 0.00175 |
| Esol solubility (mol/l) | 0.00000441 |
| Esol class | Moderately |
| Ali log s | -6 |
| Ali solubility (mg/ml) | 0.000399 |
| Ali solubility (mol/l) | 0.00000101 |
| Ali class | Moderately |
| Silicos-it logsw | -6.6 |
| Silicos-it solubility (mg/ml) | 0.0000993 |
| Silicos-it solubility (mol/l) | 0.00000025 |
| Silicos-it class | Poorly soluble |
| Pgp substrate | |
| Log kp (cm/s) | -5.14 |
| Lipinski number of violations | 0 |
| Ghose number of violations | 0 |
| Veber number of violations | 0 |
| Egan number of violations | 0 |
| Muegge number of violations | 1 |
| Bioavailability score | 0.55 |
| Pains number of alerts | 0 |
| Brenk number of alerts | 0 |
| Leadlikeness number of violations | 2 |
| Synthetic accessibility | 3.72 |
| Pharmacokinetic Properties (ADMETLab) | |
|---|---|
| Logs | -5.639 |
| Logd | 4.363 |
| Logp | 4.71 |
| F (20%) | 0.005 |
| F (30%) | 0.017 |
| Mdck | - |
| Ppb | 97.82% |
| Vdss | 3.406 |
| Fu | 1.91% |
| Cyp1a2-inh | 0.762 |
| Cyp1a2-sub | 0.924 |
| Cyp2c19-inh | 0.938 |
| Cyp2c19-sub | 0.89 |
| Cl | 4.15 |
| T12 | 0.064 |
| H-ht | 0.987 |
| Dili | 0.969 |
| Roa | 0.581 |
| Fdamdd | 0.829 |
| Skinsen | 0.146 |
| Ec | 0.004 |
| Ei | 0.016 |
| Respiratory | 0.974 |
| Bcf | 1.855 |
| Igc50 | 3.795 |
| Lc50 | 5.706 |
| Lc50dm | 5.729 |
| Nr-ar | 0.021 |
| Nr-ar-lbd | 0.004 |
| Nr-ahr | 0.719 |
| Nr-aromatase | 0.889 |
| Nr-er | 0.755 |
| Nr-er-lbd | 0.095 |
| Nr-ppar-gamma | 0.087 |
| Sr-are | 0.869 |
| Sr-atad5 | 0.008 |
| Sr-hse | 0.096 |
| Sr-mmp | 0.823 |
| Sr-p53 | 0.595 |
| Vol | 381.761 |
| Dense | 1.035 |
| Flex | 0.278 |
| Nstereo | 1 |
| Nongenotoxic carcinogenicity | 0 |
| Ld50 oral | 0 |
| Genotoxic carcinogenicity mutagenicity | 1 |
| Surechembl | 0 |
| Nonbiodegradable | 3 |
| Skin sensitization | 0 |
| Acute aquatic toxicity | - |
| Toxicophores | 1 |
| Qed | 0.819 |
| Synth | 3.868 |
| Fsp3 | 0.5 |
| Mce-18 | 78.4 |
| Natural product-likeness | -0.603 |
| Alarm nmr | 3 |
| Bms | 0 |
| Chelating | 0 |
| Pfizer | - |
| Gsk | Rejected |
| Goldentriangle | Accepted |