| General Information | |
|---|---|
| ZINC ID | ZINC000066263973 |
| Molecular Weight (Da) | 428 |
| SMILES | CCCCCn1cc(C(=O)Nc2cccc(C(F)(F)F)c2)c(=O)cc1-c1ccccc1 |
| Molecular Formula | C24F3N2O2 |
| Action | Inverse Agonist |
| Physicochemical Details | |
|---|---|
| Molar Refractivity | 111.693 |
| HBA | 2 |
| HBD | 1 |
| Rotatable Bonds | 8 |
| Heavy Atoms | 31 |
| LogP | 6.239 |
| Activity (Ki) in nM | 14.125 |
| Polar Surface Area (PSA) | 51.1 |
| 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 | 1.05849766 |
| Pharmacokinetic Properties (SwissADME) | |
|---|---|
| Number of aromatic heavy atoms | 18 |
| Fraction csp3 | 0.25 |
| Ilogp | 3.96 |
| Xlogp3 | 5.64 |
| Wlogp | 6.94 |
| Mlogp | 3.74 |
| Silicos-it log p | 5.88 |
| Consensus log p | 5.23 |
| Esol log s | -5.89 |
| Esol solubility (mg/ml) | 5.58E-04 |
| Esol solubility (mol/l) | 1.30E-06 |
| Esol class | Moderately |
| Ali log s | -6.48 |
| Ali solubility (mg/ml) | 1.43E-04 |
| Ali solubility (mol/l) | 3.33E-07 |
| Ali class | Poorly sol |
| Silicos-it logsw | -8.93 |
| Silicos-it solubility (mg/ml) | 5.03E-07 |
| Silicos-it solubility (mol/l) | 1.17E-09 |
| Silicos-it class | Poorly soluble |
| Pgp substrate | |
| Log kp (cm/s) | -4.91 |
| 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 | 3.11 |
| Pharmacokinetic Properties (ADMETLab) | |
|---|---|
| Logs | -6.433 |
| Logd | 4.282 |
| Logp | 5.355 |
| F (20%) | 0.013 |
| F (30%) | 0.948 |
| Mdck | 1.18E-05 |
| Ppb | 0.9815 |
| Vdss | 1.712 |
| Fu | 0.009 |
| Cyp1a2-inh | 0.413 |
| Cyp1a2-sub | 0.476 |
| Cyp2c19-inh | 0.851 |
| Cyp2c19-sub | 0.066 |
| Cl | 3.038 |
| T12 | 0.031 |
| H-ht | 0.833 |
| Dili | 0.935 |
| Roa | 0.243 |
| Fdamdd | 0.869 |
| Skinsen | 0.088 |
| Ec | 0.003 |
| Ei | 0.081 |
| Respiratory | 0.648 |
| Bcf | 1.439 |
| Igc50 | 5.077 |
| Lc50 | 6.006 |
| Lc50dm | 6.599 |
| Nr-ar | 0.041 |
| Nr-ar-lbd | 0.008 |
| Nr-ahr | 0.855 |
| Nr-aromatase | 0.95 |
| Nr-er | 0.571 |
| Nr-er-lbd | 0.042 |
| Nr-ppar-gamma | 0.764 |
| Sr-are | 0.844 |
| Sr-atad5 | 0.016 |
| Sr-hse | 0.475 |
| Sr-mmp | 0.941 |
| Sr-p53 | 0.878 |
| Vol | 429.403 |
| Dense | 0.997 |
| Flex | 20 |
| Nstereo | 0.45 |
| Nongenotoxic carcinogenicity | 0 |
| Ld50 oral | 0 |
| Genotoxic carcinogenicity mutagenicity | 0 |
| Surechembl | 1 |
| Nonbiodegradable | 0 |
| Skin sensitization | 2 |
| Acute aquatic toxicity | 4 |
| Toxicophores | 2 |
| Qed | 1 |
| Synth | 0.471 |
| Fsp3 | 2.312 |
| Mce-18 | 0.25 |
| Natural product-likeness | 20 |
| Alarm nmr | -1.08 |
| Bms | 0 |
| Chelating | 0 |
| Pfizer | 4 |
| Gsk | Rejected |
| Goldentriangle | Rejected |