| General Information | |
|---|---|
| ZINC ID | ZINC000040977301 |
| Molecular Weight (Da) | 461 |
| SMILES | CCCCCn1cc(C(=O)NC23CC4CC(CC(C4)C2)C3)c(=O)c2cc(C(F)(F)F)ccc21 |
| Molecular Formula | C26F3N2O2 |
| Action | Agonist |
| Physicochemical Details | |
|---|---|
| Molar Refractivity | 118.845 |
| HBA | 2 |
| HBD | 1 |
| Rotatable Bonds | 7 |
| Heavy Atoms | 33 |
| LogP | 6.195 |
| Activity (Ki) in nM | 11.482 |
| 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 | 0.866 |
| Pharmacokinetic Properties (SwissADME) | |
|---|---|
| Number of aromatic heavy atoms | 10 |
| Fraction csp3 | 0.62 |
| Ilogp | 4.34 |
| Xlogp3 | 6.53 |
| Wlogp | 7.06 |
| Mlogp | 4.41 |
| Silicos-it log p | 5.97 |
| Consensus log p | 5.66 |
| Esol log s | -6.51 |
| Esol solubility (mg/ml) | 0.000144 |
| Esol solubility (mol/l) | 0.00000031 |
| Esol class | Poorly sol |
| Ali log s | -7.4 |
| Ali solubility (mg/ml) | 0.0000183 |
| Ali solubility (mol/l) | 3.98E-08 |
| Ali class | Poorly sol |
| Silicos-it logsw | -7.61 |
| Silicos-it solubility (mg/ml) | 0.0000114 |
| Silicos-it solubility (mol/l) | 2.48E-08 |
| Silicos-it class | Poorly soluble |
| Pgp substrate | |
| Log kp (cm/s) | -4.47 |
| 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 | 5.31 |
| Pharmacokinetic Properties (ADMETLab) | |
|---|---|
| Logs | -6.784 |
| Logd | 4.76 |
| Logp | 5.916 |
| F (20%) | 0.009 |
| F (30%) | 0.007 |
| Mdck | 1.46E-05 |
| Ppb | 0.9575 |
| Vdss | 1.08 |
| Fu | 0.0184 |
| Cyp1a2-inh | 0.159 |
| Cyp1a2-sub | 0.173 |
| Cyp2c19-inh | 0.778 |
| Cyp2c19-sub | 0.098 |
| Cl | 2.355 |
| T12 | 0.004 |
| H-ht | 0.699 |
| Dili | 0.191 |
| Roa | 0.237 |
| Fdamdd | 0.495 |
| Skinsen | 0.076 |
| Ec | 0.003 |
| Ei | 0.013 |
| Respiratory | 0.875 |
| Bcf | 1.281 |
| Igc50 | 5.019 |
| Lc50 | 6.074 |
| Lc50dm | 6.633 |
| Nr-ar | 0.001 |
| Nr-ar-lbd | 0.002 |
| Nr-ahr | 0.698 |
| Nr-aromatase | 0.57 |
| Nr-er | 0.355 |
| Nr-er-lbd | 0.006 |
| Nr-ppar-gamma | 0.039 |
| Sr-are | 0.792 |
| Sr-atad5 | 0.005 |
| Sr-hse | 0.919 |
| Sr-mmp | 0.778 |
| Sr-p53 | 0.9 |
| Vol | 457.428 |
| Dense | 1.006 |
| Flex | 0.32 |
| Nstereo | 0 |
| Nongenotoxic carcinogenicity | 0 |
| Ld50 oral | 0 |
| Genotoxic carcinogenicity mutagenicity | 0 |
| Surechembl | 0 |
| Nonbiodegradable | 2 |
| Skin sensitization | 0 |
| Acute aquatic toxicity | 2 |
| Toxicophores | 2 |
| Qed | 0.545 |
| Synth | 3.744 |
| Fsp3 | 0.615 |
| Mce-18 | 76.762 |
| Natural product-likeness | -1.195 |
| Alarm nmr | 0 |
| Bms | 0 |
| Chelating | 0 |
| Pfizer | 2 |
| Gsk | Rejected |
| Goldentriangle | Accepted |