| General Information | |
|---|---|
| ZINC ID | ZINC000084634042 |
| Molecular Weight (Da) | 443 |
| SMILES | CCCc1c(CC)cc(C(=O)NC2(C(=O)O)CCCCC2)c(=O)n1Cc1ccc(F)cc1 |
| Molecular Formula | C25F1N2O4 |
| Action | Agonist |
| Physicochemical Details | |
|---|---|
| Molar Refractivity | 119.895 |
| HBA | 2 |
| HBD | 1 |
| Rotatable Bonds | 8 |
| Heavy Atoms | 32 |
| LogP | 5.6 |
| Activity (Ki) in nM | 263.027 |
| 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 | |
| Glucocorticoid receptor binding | + |
| Thyroid receptor binding | + |
| Androgen receptor binding | + |
| Plasma protein binding | 0.8849132 |
| Pharmacokinetic Properties (SwissADME) | |
|---|---|
| Number of aromatic heavy atoms | 12 |
| Fraction csp3 | 0.48 |
| Ilogp | 3.66 |
| Xlogp3 | 4.18 |
| Wlogp | 4.49 |
| Mlogp | 3.6 |
| Silicos-it log p | 5.3 |
| Consensus log p | 4.25 |
| Esol log s | -4.9 |
| Esol solubility (mg/ml) | 5.56E-03 |
| Esol solubility (mol/l) | 1.26E-05 |
| Esol class | Moderately |
| Ali log s | -5.75 |
| Ali solubility (mg/ml) | 7.96E-04 |
| Ali solubility (mol/l) | 1.80E-06 |
| Ali class | Moderately |
| Silicos-it logsw | -7.21 |
| Silicos-it solubility (mg/ml) | 2.73E-05 |
| Silicos-it solubility (mol/l) | 6.18E-08 |
| Silicos-it class | Poorly soluble |
| Pgp substrate | |
| Log kp (cm/s) | -6.03 |
| 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 | 3 |
| Synthetic accessibility | 3.51 |
| Pharmacokinetic Properties (ADMETLab) | |
|---|---|
| Logs | -4.196 |
| Logd | 3.593 |
| Logp | 4.352 |
| F (20%) | 0.004 |
| F (30%) | 0.006 |
| Mdck | 2.38E-05 |
| Ppb | 0.968 |
| Vdss | 0.401 |
| Fu | 0.0084 |
| Cyp1a2-inh | 0.21 |
| Cyp1a2-sub | 0.333 |
| Cyp2c19-inh | 0.338 |
| Cyp2c19-sub | 0.179 |
| Cl | 1.185 |
| T12 | 0.157 |
| H-ht | 0.509 |
| Dili | 0.85 |
| Roa | 0.163 |
| Fdamdd | 0.812 |
| Skinsen | 0.111 |
| Ec | 0.003 |
| Ei | 0.012 |
| Respiratory | 0.055 |
| Bcf | 0.706 |
| Igc50 | 3.998 |
| Lc50 | 4.955 |
| Lc50dm | 4.925 |
| Nr-ar | 0.369 |
| Nr-ar-lbd | 0.004 |
| Nr-ahr | 0.289 |
| Nr-aromatase | 0.021 |
| Nr-er | 0.213 |
| Nr-er-lbd | 0.009 |
| Nr-ppar-gamma | 0.356 |
| Sr-are | 0.509 |
| Sr-atad5 | 0.005 |
| Sr-hse | 0.025 |
| Sr-mmp | 0.215 |
| Sr-p53 | 0.04 |
| Vol | 457.417 |
| Dense | 0.967 |
| Flex | 21 |
| Nstereo | 0.429 |
| Nongenotoxic carcinogenicity | 0 |
| Ld50 oral | 1 |
| Genotoxic carcinogenicity mutagenicity | 0 |
| Surechembl | 0 |
| Nonbiodegradable | 0 |
| Skin sensitization | 2 |
| Acute aquatic toxicity | 1 |
| Toxicophores | 1 |
| Qed | 0 |
| Synth | 0.645 |
| Fsp3 | 2.619 |
| Mce-18 | 0.48 |
| Natural product-likeness | 48.811 |
| Alarm nmr | -0.912 |
| Bms | 0 |
| Chelating | 0 |
| Pfizer | 1 |
| Gsk | Accepted |
| Goldentriangle | Rejected |