| General Information | |
|---|---|
| ZINC ID | ZINC000058569092 |
| Molecular Weight (Da) | 505 |
| SMILES | CCCCCn1cc(C(=O)NC23CC4CC(CC(C4)C2)C3)c(=O)c2cc(-c3ccc(F)cc3F)ccc21 |
| Molecular Formula | C31F2N2O2 |
| Action | Inverse Agonist |
| Physicochemical Details | |
|---|---|
| Molar Refractivity | 138.441 |
| HBA | 2 |
| HBD | 1 |
| Rotatable Bonds | 7 |
| Heavy Atoms | 37 |
| LogP | 7.182 |
| Activity (Ki) in nM | 15.849 |
| 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 | 0.97591126 |
| Pharmacokinetic Properties (SwissADME) | |
|---|---|
| Number of aromatic heavy atoms | 16 |
| Fraction csp3 | 0.48 |
| Ilogp | 5.01 |
| Xlogp3 | 7.48 |
| Wlogp | 7.68 |
| Mlogp | 5.32 |
| Silicos-it log p | 7.33 |
| Consensus log p | 6.56 |
| Esol log s | -7.47 |
| Esol solubility (mg/ml) | 1.70E-05 |
| Esol solubility (mol/l) | 3.37E-08 |
| Esol class | Poorly sol |
| Ali log s | -8.39 |
| Ali solubility (mg/ml) | 2.07E-06 |
| Ali solubility (mol/l) | 4.11E-09 |
| Ali class | Poorly sol |
| Silicos-it logsw | -9.75 |
| Silicos-it solubility (mg/ml) | 9.04E-08 |
| Silicos-it solubility (mol/l) | 1.79E-10 |
| Silicos-it class | Poorly soluble |
| Pgp substrate | |
| Log kp (cm/s) | -4.07 |
| Lipinski number of violations | 2 |
| Ghose number of violations | 4 |
| Veber number of violations | 0 |
| Egan number of violations | 1 |
| Muegge number of violations | 1 |
| Bioavailability score | 0.17 |
| Pains number of alerts | 0 |
| Brenk number of alerts | 0 |
| Leadlikeness number of violations | 3 |
| Synthetic accessibility | 5.7 |
| Pharmacokinetic Properties (ADMETLab) | |
|---|---|
| Logs | -7.207 |
| Logd | 4.933 |
| Logp | 6.871 |
| F (20%) | 0.001 |
| F (30%) | 0.003 |
| Mdck | 2.61E-05 |
| Ppb | 0.98 |
| Vdss | 0.824 |
| Fu | 0.0082 |
| Cyp1a2-inh | 0.11 |
| Cyp1a2-sub | 0.14 |
| Cyp2c19-inh | 0.428 |
| Cyp2c19-sub | 0.065 |
| Cl | 2.626 |
| T12 | 0.002 |
| H-ht | 0.831 |
| Dili | 0.343 |
| Roa | 0.164 |
| Fdamdd | 0.841 |
| Skinsen | 0.044 |
| Ec | 0.003 |
| Ei | 0.01 |
| Respiratory | 0.759 |
| Bcf | 1.718 |
| Igc50 | 5.345 |
| Lc50 | 6.144 |
| Lc50dm | 6.978 |
| Nr-ar | 0.001 |
| Nr-ar-lbd | 0.004 |
| Nr-ahr | 0.719 |
| Nr-aromatase | 0.899 |
| Nr-er | 0.383 |
| Nr-er-lbd | 0.004 |
| Nr-ppar-gamma | 0.348 |
| Sr-are | 0.806 |
| Sr-atad5 | 0.007 |
| Sr-hse | 0.907 |
| Sr-mmp | 0.828 |
| Sr-p53 | 0.905 |
| Vol | 521.374 |
| Dense | 0.967 |
| Flex | 31 |
| Nstereo | 0.258 |
| Nongenotoxic carcinogenicity | 0 |
| Ld50 oral | 0 |
| Genotoxic carcinogenicity mutagenicity | 0 |
| Surechembl | 0 |
| Nonbiodegradable | 0 |
| Skin sensitization | 2 |
| Acute aquatic toxicity | 0 |
| Toxicophores | 1 |
| Qed | 2 |
| Synth | 0.358 |
| Fsp3 | 3.758 |
| Mce-18 | 0.484 |
| Natural product-likeness | 82.783 |
| Alarm nmr | -1.105 |
| Bms | 0 |
| Chelating | 0 |
| Pfizer | 0 |
| Gsk | Rejected |
| Goldentriangle | Rejected |