| General Information | |
|---|---|
| ZINC ID | ZINC000084634040 |
| Molecular Weight (Da) | 414 |
| SMILES | CCc1c(C)cc(C(=O)NC2(C(=O)O)CCCCC2)c(=O)n1Cc1ccc(F)cc1 |
| Molecular Formula | C23F1N2O4 |
| Action | Agonist |
| Physicochemical Details | |
|---|---|
| Molar Refractivity | 110.693 |
| HBA | 2 |
| HBD | 1 |
| Rotatable Bonds | 6 |
| Heavy Atoms | 30 |
| LogP | 4.687 |
| Activity (Ki) in nM | 23.988 |
| Polar Surface Area (PSA) | 88.4 |
| 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 | 0.9316498 |
| Pharmacokinetic Properties (SwissADME) | |
|---|---|
| Number of aromatic heavy atoms | 12 |
| Fraction csp3 | 0.43 |
| Ilogp | 3.34 |
| Xlogp3 | 3.39 |
| Wlogp | 3.84 |
| Mlogp | 3.19 |
| Silicos-it log p | 4.5 |
| Consensus log p | 3.65 |
| Esol log s | -4.38 |
| Esol solubility (mg/ml) | 0.0173 |
| Esol solubility (mol/l) | 0.0000417 |
| Esol class | Moderately |
| Ali log s | -4.93 |
| Ali solubility (mg/ml) | 0.00492 |
| Ali solubility (mol/l) | 0.0000119 |
| Ali class | Moderately |
| Silicos-it logsw | -6.43 |
| Silicos-it solubility (mg/ml) | 0.000155 |
| Silicos-it solubility (mol/l) | 0.00000037 |
| Silicos-it class | Poorly soluble |
| Pgp substrate | |
| Log kp (cm/s) | -6.42 |
| Lipinski number of violations | 0 |
| Ghose number of violations | 0 |
| Veber number of violations | 0 |
| Egan number of violations | 0 |
| Muegge number of violations | 0 |
| Bioavailability score | 0.56 |
| Pains number of alerts | 0 |
| Brenk number of alerts | 0 |
| Leadlikeness number of violations | 1 |
| Synthetic accessibility | 3.16 |
| Pharmacokinetic Properties (ADMETLab) | |
|---|---|
| Logs | -4.066 |
| Logd | 2.865 |
| Logp | 3.533 |
| F (20%) | 0.003 |
| F (30%) | 0.004 |
| Mdck | 2.56E-05 |
| Ppb | 0.9545 |
| Vdss | 0.296 |
| Fu | 0.0169 |
| Cyp1a2-inh | 0.154 |
| Cyp1a2-sub | 0.437 |
| Cyp2c19-inh | 0.266 |
| Cyp2c19-sub | 0.159 |
| Cl | 1.17 |
| T12 | 0.178 |
| H-ht | 0.431 |
| Dili | 0.875 |
| Roa | 0.237 |
| Fdamdd | 0.679 |
| Skinsen | 0.114 |
| Ec | 0.003 |
| Ei | 0.013 |
| Respiratory | 0.078 |
| Bcf | 0.622 |
| Igc50 | 3.456 |
| Lc50 | 4.469 |
| Lc50dm | 4.598 |
| Nr-ar | 0.455 |
| Nr-ar-lbd | 0.004 |
| Nr-ahr | 0.296 |
| Nr-aromatase | 0.015 |
| Nr-er | 0.201 |
| Nr-er-lbd | 0.008 |
| Nr-ppar-gamma | 0.126 |
| Sr-are | 0.428 |
| Sr-atad5 | 0.006 |
| Sr-hse | 0.021 |
| Sr-mmp | 0.126 |
| Sr-p53 | 0.019 |
| Vol | 422.825 |
| Dense | 0.98 |
| Flex | 0.333 |
| Nstereo | 0 |
| Nongenotoxic carcinogenicity | 1 |
| Ld50 oral | 0 |
| Genotoxic carcinogenicity mutagenicity | 0 |
| Surechembl | 0 |
| Nonbiodegradable | 2 |
| Skin sensitization | 1 |
| Acute aquatic toxicity | 1 |
| Toxicophores | 0 |
| Qed | 0.758 |
| Synth | 2.533 |
| Fsp3 | 0.435 |
| Mce-18 | 49.636 |
| Natural product-likeness | -1.059 |
| Alarm nmr | 0 |
| Bms | 0 |
| Chelating | 0 |
| Pfizer | 1 |
| Gsk | Rejected |
| Goldentriangle | Accepted |