| General Information | |
|---|---|
| ZINC ID | ZINC000036294629 |
| Molecular Weight (Da) | 435 |
| SMILES | CCCCCn1cc(C(=O)c2cccc3ccccc23)cc1-c1ccc(C(F)(F)F)cc1 |
| Molecular Formula | C27F3N1O1 |
| Action | Agonist |
| Physicochemical Details | |
|---|---|
| Molar Refractivity | 120.082 |
| HBA | 1 |
| HBD | 0 |
| Rotatable Bonds | 8 |
| Heavy Atoms | 32 |
| LogP | 7.752 |
| Activity (Ki) in nM | 52.481 |
| Polar Surface Area (PSA) | 22 |
| 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 | 0 |
| Glucocorticoid receptor binding | + |
| Thyroid receptor binding | + |
| Androgen receptor binding | + |
| Plasma protein binding | 1.14303839 |
| Pharmacokinetic Properties (SwissADME) | |
|---|---|
| Number of aromatic heavy atoms | 21 |
| Fraction csp3 | 0.22 |
| Ilogp | 4.64 |
| Xlogp3 | 7.53 |
| Wlogp | 8.9 |
| Mlogp | 5.06 |
| Silicos-it log p | 7.63 |
| Consensus log p | 6.75 |
| Esol log s | -7.24 |
| Esol solubility (mg/ml) | 0.000025 |
| Esol solubility (mol/l) | 5.73E-08 |
| Esol class | Poorly sol |
| Ali log s | -7.83 |
| Ali solubility (mg/ml) | 0.00000648 |
| Ali solubility (mol/l) | 1.49E-08 |
| Ali class | Poorly sol |
| Silicos-it logsw | -10.22 |
| Silicos-it solubility (mg/ml) | 2.61E-08 |
| Silicos-it solubility (mol/l) | 6.00E-11 |
| Silicos-it class | Insoluble |
| Pgp substrate | |
| Log kp (cm/s) | -3.61 |
| Lipinski number of violations | 1 |
| 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 | 3.26 |
| Pharmacokinetic Properties (ADMETLab) | |
|---|---|
| Logs | -7.137 |
| Logd | 5.345 |
| Logp | 7.223 |
| F (20%) | 0.065 |
| F (30%) | 0.975 |
| Mdck | 7.65E-06 |
| Ppb | 0.9989 |
| Vdss | 0.868 |
| Fu | 0.0034 |
| Cyp1a2-inh | 0.553 |
| Cyp1a2-sub | 0.202 |
| Cyp2c19-inh | 0.497 |
| Cyp2c19-sub | 0.056 |
| Cl | 4.358 |
| T12 | 0.006 |
| H-ht | 0.158 |
| Dili | 0.934 |
| Roa | 0.267 |
| Fdamdd | 0.767 |
| Skinsen | 0.031 |
| Ec | 0.003 |
| Ei | 0.46 |
| Respiratory | 0.469 |
| Bcf | 1.327 |
| Igc50 | 5.562 |
| Lc50 | 6.709 |
| Lc50dm | 6.848 |
| Nr-ar | 0.015 |
| Nr-ar-lbd | 0.012 |
| Nr-ahr | 0.274 |
| Nr-aromatase | 0.907 |
| Nr-er | 0.775 |
| Nr-er-lbd | 0.571 |
| Nr-ppar-gamma | 0.019 |
| Sr-are | 0.887 |
| Sr-atad5 | 0.013 |
| Sr-hse | 0.088 |
| Sr-mmp | 0.86 |
| Sr-p53 | 0.461 |
| Vol | 450.311 |
| Dense | 0.966 |
| Flex | 0.348 |
| Nstereo | 0 |
| Nongenotoxic carcinogenicity | 0 |
| Ld50 oral | 0 |
| Genotoxic carcinogenicity mutagenicity | 1 |
| Surechembl | 0 |
| Nonbiodegradable | 1 |
| Skin sensitization | 1 |
| Acute aquatic toxicity | 2 |
| Toxicophores | 2 |
| Qed | 0.215 |
| Synth | 2.345 |
| Fsp3 | 0.222 |
| Mce-18 | 24 |
| Natural product-likeness | -0.895 |
| Alarm nmr | 0 |
| Bms | 0 |
| Chelating | 0 |
| Pfizer | 2 |
| Gsk | Rejected |
| Goldentriangle | Rejected |