| General Information | |
|---|---|
| ZINC ID | ZINC000040407984 |
| Molecular Weight (Da) | 492 |
| SMILES | C[C@H](CO)NC(=O)CCC/C=CC/C=CC/C=CC/C=CCCCCc1cccc(C(F)(F)F)c1 |
| Molecular Formula | C29F3N1O2 |
| Action | Agonist |
| Physicochemical Details | |
|---|---|
| Molar Refractivity | 143.452 |
| HBA | 2 |
| HBD | 2 |
| Rotatable Bonds | 18 |
| Heavy Atoms | 35 |
| LogP | 7.83 |
| Activity (Ki) in nM | 281.838 |
| Polar Surface Area (PSA) | 49.33 |
| 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 | 0.72545403 |
| Pharmacokinetic Properties (SwissADME) | |
|---|---|
| Number of aromatic heavy atoms | 6 |
| Fraction csp3 | 0.48 |
| Ilogp | 4.49 |
| Xlogp3 | 6.61 |
| Wlogp | 8.63 |
| Mlogp | 3.89 |
| Silicos-it log p | 6.62 |
| Consensus log p | 5.67 |
| Esol log s | -6.46 |
| Esol solubility (mg/ml) | 0.000138 |
| Esol solubility (mol/l) | 0.00000034 |
| Esol class | Poorly sol |
| Ali log s | -7.07 |
| Ali solubility (mg/ml) | 0.0000341 |
| Ali solubility (mol/l) | 8.59E-08 |
| Ali class | Poorly sol |
| Silicos-it logsw | -9.5 |
| Silicos-it solubility (mg/ml) | 0.00000012 |
| Silicos-it solubility (mol/l) | 3.18E-10 |
| Silicos-it class | Poorly soluble |
| Pgp substrate | |
| Log kp (cm/s) | -4.03 |
| Lipinski number of violations | 0 |
| Ghose number of violations | 1 |
| Veber number of violations | 0 |
| Egan number of violations | 1 |
| Muegge number of violations | 1 |
| Bioavailability score | 0.55 |
| Pains number of alerts | 0 |
| Brenk number of alerts | 0 |
| Leadlikeness number of violations | 3 |
| Synthetic accessibility | 3.18 |
| Pharmacokinetic Properties (ADMETLab) | |
|---|---|
| Logs | -2.929 |
| Logd | 3.851 |
| Logp | 3.638 |
| F (20%) | 1 |
| F (30%) | 1 |
| Mdck | - |
| Ppb | 100.21% |
| Vdss | 2.376 |
| Fu | 0.60% |
| Cyp1a2-inh | 0.206 |
| Cyp1a2-sub | 0.851 |
| Cyp2c19-inh | 0.674 |
| Cyp2c19-sub | 0.072 |
| Cl | 3.888 |
| T12 | 0.937 |
| H-ht | 0.815 |
| Dili | 0.033 |
| Roa | 0.01 |
| Fdamdd | 0.823 |
| Skinsen | 0.906 |
| Ec | 0.003 |
| Ei | 0.01 |
| Respiratory | 0.876 |
| Bcf | 1.133 |
| Igc50 | 5.189 |
| Lc50 | 2.503 |
| Lc50dm | 4.667 |
| Nr-ar | 0.005 |
| Nr-ar-lbd | 0.004 |
| Nr-ahr | 0.003 |
| Nr-aromatase | 0.47 |
| Nr-er | 0.132 |
| Nr-er-lbd | 0.007 |
| Nr-ppar-gamma | 0.849 |
| Sr-are | 0.728 |
| Sr-atad5 | 0.002 |
| Sr-hse | 0.931 |
| Sr-mmp | 0.538 |
| Sr-p53 | 0.17 |
| Vol | 527.272 |
| Dense | 0.932 |
| Flex | 1.727 |
| Nstereo | 1 |
| Nongenotoxic carcinogenicity | 0 |
| Ld50 oral | 0 |
| Genotoxic carcinogenicity mutagenicity | 0 |
| Surechembl | 0 |
| Nonbiodegradable | 1 |
| Skin sensitization | 0 |
| Acute aquatic toxicity | - |
| Toxicophores | 0 |
| Qed | 0.175 |
| Synth | 3.37 |
| Fsp3 | 0.483 |
| Mce-18 | 20 |
| Natural product-likeness | 0.01 |
| Alarm nmr | 0 |
| Bms | 0 |
| Chelating | 0 |
| Pfizer | - |
| Gsk | Rejected |
| Goldentriangle | Accepted |