| General Information | |
|---|---|
| ZINC ID | ZINC000197592124 |
| Molecular Weight (Da) | 483 |
| SMILES | CCCCCOc1ccc2cc(C(=O)NCCc3ccc(F)cc3)c(=O)[nH]c2c1OCCCCC |
| Molecular Formula | C28F1N2O4 |
| Action | Agonist |
| Physicochemical Details | |
|---|---|
| Molar Refractivity | 136.312 |
| HBA | 4 |
| HBD | 2 |
| Rotatable Bonds | 14 |
| Heavy Atoms | 35 |
| LogP | 6.568 |
| Activity (Ki) in nM | 0.026 |
| Polar Surface Area (PSA) | 80.42 |
| 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 | 0.91977882 |
| Pharmacokinetic Properties (SwissADME) | |
|---|---|
| Number of aromatic heavy atoms | 16 |
| Fraction csp3 | 0.43 |
| Ilogp | 5.44 |
| Xlogp3 | 6.96 |
| Wlogp | 6.2 |
| Mlogp | 4.09 |
| Silicos-it log p | 7.77 |
| Consensus log p | 6.09 |
| Esol log s | -6.57 |
| Esol solubility (mg/ml) | 1.31E-04 |
| Esol solubility (mol/l) | 2.72E-07 |
| Esol class | Poorly sol |
| Ali log s | -8.46 |
| Ali solubility (mg/ml) | 1.66E-06 |
| Ali solubility (mol/l) | 3.45E-09 |
| Ali class | Poorly sol |
| Silicos-it logsw | -10.55 |
| Silicos-it solubility (mg/ml) | 1.36E-08 |
| Silicos-it solubility (mol/l) | 2.82E-11 |
| Silicos-it class | Insoluble |
| Pgp substrate | |
| Log kp (cm/s) | -4.3 |
| Lipinski number of violations | 0 |
| Ghose number of violations | 3 |
| Veber number of violations | 1 |
| 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 | 3.67 |
| Pharmacokinetic Properties (ADMETLab) | |
|---|---|
| Logs | -4.759 |
| Logd | 4.672 |
| Logp | 6.469 |
| F (20%) | 0.01 |
| F (30%) | 0.003 |
| Mdck | 1.77E-05 |
| Ppb | 1.001 |
| Vdss | 0.763 |
| Fu | 0.0053 |
| Cyp1a2-inh | 0.544 |
| Cyp1a2-sub | 0.263 |
| Cyp2c19-inh | 0.86 |
| Cyp2c19-sub | 0.065 |
| Cl | 5.088 |
| T12 | 0.073 |
| H-ht | 0.551 |
| Dili | 0.883 |
| Roa | 0.104 |
| Fdamdd | 0.744 |
| Skinsen | 0.138 |
| Ec | 0.003 |
| Ei | 0.01 |
| Respiratory | 0.144 |
| Bcf | 1.198 |
| Igc50 | 5.058 |
| Lc50 | 5.883 |
| Lc50dm | 6.351 |
| Nr-ar | 0.011 |
| Nr-ar-lbd | 0.004 |
| Nr-ahr | 0.789 |
| Nr-aromatase | 0.921 |
| Nr-er | 0.277 |
| Nr-er-lbd | 0.006 |
| Nr-ppar-gamma | 0.774 |
| Sr-are | 0.77 |
| Sr-atad5 | 0.062 |
| Sr-hse | 0.634 |
| Sr-mmp | 0.714 |
| Sr-p53 | 0.85 |
| Vol | 506.669 |
| Dense | 0.952 |
| Flex | 19 |
| Nstereo | 0.789 |
| Nongenotoxic carcinogenicity | 0 |
| Ld50 oral | 1 |
| Genotoxic carcinogenicity mutagenicity | 0 |
| Surechembl | 0 |
| Nonbiodegradable | 0 |
| Skin sensitization | 2 |
| Acute aquatic toxicity | 1 |
| Toxicophores | 1 |
| Qed | 1 |
| Synth | 0.286 |
| Fsp3 | 2.387 |
| Mce-18 | 0.429 |
| Natural product-likeness | 18 |
| Alarm nmr | -0.748 |
| Bms | 2 |
| Chelating | 0 |
| Pfizer | 1 |
| Gsk | Accepted |
| Goldentriangle | Rejected |