| General Information | |
|---|---|
| ZINC ID | ZINC000013766104 |
| Molecular Weight (Da) | 420 |
| SMILES | CCCCCC(C)(C)C/C=CC/C=CC/C=CC/C=CCC[C@H](C)C(=O)NCCF |
| Molecular Formula | C27F1N1O1 |
| Action | Partial Agonist |
| Physicochemical Details | |
|---|---|
| Molar Refractivity | 134.073 |
| HBA | 1 |
| HBD | 1 |
| Rotatable Bonds | 18 |
| Heavy Atoms | 30 |
| LogP | 8.251 |
| Activity (Ki) in nM | 7.7625 |
| Polar Surface Area (PSA) | 29.1 |
| 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 | 0.962 |
| Pharmacokinetic Properties (SwissADME) | |
|---|---|
| Number of aromatic heavy atoms | 0 |
| Fraction csp3 | 0.67 |
| Ilogp | 4.02 |
| Xlogp3 | 5.84 |
| Wlogp | 8.3 |
| Mlogp | 3.92 |
| Silicos-it log p | 5.49 |
| Consensus log p | 4.94 |
| Esol log s | -6.18 |
| Esol solubility (mg/ml) | 0.000261 |
| Esol solubility (mol/l) | 0.00000065 |
| Esol class | Poorly sol |
| Ali log s | -6.14 |
| Ali solubility (mg/ml) | 0.000286 |
| Ali solubility (mol/l) | 0.00000072 |
| Ali class | Poorly sol |
| Silicos-it logsw | -8.2 |
| Silicos-it solubility (mg/ml) | 0.00000252 |
| Silicos-it solubility (mol/l) | 6.35E-09 |
| Silicos-it class | Poorly soluble |
| Pgp substrate | |
| Log kp (cm/s) | -4.57 |
| 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 | 3.43 |
| Pharmacokinetic Properties (ADMETLab) | |
|---|---|
| Logs | -2.586 |
| Logd | 4.38 |
| Logp | 4.144 |
| F (20%) | 1 |
| F (30%) | 1 |
| Mdck | - |
| Ppb | 100.13% |
| Vdss | 3.064 |
| Fu | 1.07% |
| Cyp1a2-inh | 0.106 |
| Cyp1a2-sub | 0.932 |
| Cyp2c19-inh | 0.31 |
| Cyp2c19-sub | 0.684 |
| Cl | 4.152 |
| T12 | 0.917 |
| H-ht | 0.339 |
| Dili | 0.026 |
| Roa | 0.028 |
| Fdamdd | 0.49 |
| Skinsen | 0.94 |
| Ec | 0.003 |
| Ei | 0.016 |
| Respiratory | 0.962 |
| Bcf | 1.189 |
| Igc50 | 5.233 |
| Lc50 | 2.928 |
| Lc50dm | 4.968 |
| Nr-ar | 0 |
| Nr-ar-lbd | 0.003 |
| Nr-ahr | 0.002 |
| Nr-aromatase | 0.023 |
| Nr-er | 0.088 |
| Nr-er-lbd | 0.022 |
| Nr-ppar-gamma | 0.308 |
| Sr-are | 0.695 |
| Sr-atad5 | 0.003 |
| Sr-hse | 0.946 |
| Sr-mmp | 0.465 |
| Sr-p53 | 0.034 |
| Vol | 488.22 |
| Dense | 0.859 |
| Flex | 3.8 |
| Nstereo | 1 |
| Nongenotoxic carcinogenicity | 0 |
| Ld50 oral | 0 |
| Genotoxic carcinogenicity mutagenicity | 1 |
| Surechembl | 1 |
| Nonbiodegradable | 1 |
| Skin sensitization | 0 |
| Acute aquatic toxicity | - |
| Toxicophores | 0 |
| Qed | 0.178 |
| Synth | 3.727 |
| Fsp3 | 0.667 |
| Mce-18 | 5 |
| Natural product-likeness | 0.606 |
| Alarm nmr | 0 |
| Bms | 0 |
| Chelating | 0 |
| Pfizer | - |
| Gsk | Rejected |
| Goldentriangle | Accepted |