| General Information | |
|---|---|
| ZINC ID | ZINC000044387584 |
| Molecular Weight (Da) | 379 |
| SMILES | CCCCCCCCCCCCCCCCCCCC[P@@](=O)(F)OC |
| Molecular Formula | C21F1O2P1 |
| Action | Antagonist |
| Physicochemical Details | |
|---|---|
| Molar Refractivity | 108.458 |
| HBA | 2 |
| HBD | 0 |
| Rotatable Bonds | 20 |
| Heavy Atoms | 25 |
| LogP | 8.56 |
| Activity (Ki) in nM | 19.9526 |
| Polar Surface Area (PSA) | 36.11 |
| 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 | 0.598 |
| Pharmacokinetic Properties (SwissADME) | |
|---|---|
| Number of aromatic heavy atoms | 0 |
| Fraction csp3 | 1 |
| Ilogp | 5.67 |
| Xlogp3 | 9.88 |
| Wlogp | 9.26 |
| Mlogp | 5.47 |
| Silicos-it log p | 7.61 |
| Consensus log p | 7.58 |
| Esol log s | -7.09 |
| Esol solubility (mg/ml) | 0.0000307 |
| Esol solubility (mol/l) | 0.00000008 |
| Esol class | Poorly sol |
| Ali log s | -10.56 |
| Ali solubility (mg/ml) | 1.04E-08 |
| Ali solubility (mol/l) | 2.74E-11 |
| Ali class | Insoluble |
| Silicos-it logsw | -8.32 |
| Silicos-it solubility (mg/ml) | 0.0000018 |
| Silicos-it solubility (mol/l) | 4.76E-09 |
| Silicos-it class | Poorly soluble |
| Pgp substrate | |
| Log kp (cm/s) | -1.59 |
| Lipinski number of violations | 1 |
| Ghose number of violations | 1 |
| Veber number of violations | 1 |
| Egan number of violations | 1 |
| Muegge number of violations | 2 |
| Bioavailability score | 0.55 |
| Pains number of alerts | 0 |
| Brenk number of alerts | 1 |
| Leadlikeness number of violations | 3 |
| Synthetic accessibility | 6.14 |
| Pharmacokinetic Properties (ADMETLab) | |
|---|---|
| Logs | -6.732 |
| Logd | 4.088 |
| Logp | 8.63 |
| F (20%) | 0.525 |
| F (30%) | 0.471 |
| Mdck | - |
| Ppb | 98.37% |
| Vdss | 2.673 |
| Fu | 0.94% |
| Cyp1a2-inh | 0.099 |
| Cyp1a2-sub | 0.191 |
| Cyp2c19-inh | 0.294 |
| Cyp2c19-sub | 0.072 |
| Cl | 2.625 |
| T12 | 0.033 |
| H-ht | 0.034 |
| Dili | 0.334 |
| Roa | 0.263 |
| Fdamdd | 0.056 |
| Skinsen | 0.955 |
| Ec | 0.952 |
| Ei | 0.97 |
| Respiratory | 0.812 |
| Bcf | 1.219 |
| Igc50 | 5.974 |
| Lc50 | 6.018 |
| Lc50dm | 6.419 |
| Nr-ar | 0.013 |
| Nr-ar-lbd | 0.002 |
| Nr-ahr | 0.034 |
| Nr-aromatase | 0.958 |
| Nr-er | 0.334 |
| Nr-er-lbd | 0.322 |
| Nr-ppar-gamma | 0.368 |
| Sr-are | 0.488 |
| Sr-atad5 | 0.001 |
| Sr-hse | 0.432 |
| Sr-mmp | 0.274 |
| Sr-p53 | 0.047 |
| Vol | 415.247 |
| Dense | 0.911 |
| Flex | 20 |
| Nstereo | 1 |
| Nongenotoxic carcinogenicity | 0 |
| Ld50 oral | 0 |
| Genotoxic carcinogenicity mutagenicity | 0 |
| Surechembl | 2 |
| Nonbiodegradable | 0 |
| Skin sensitization | 0 |
| Acute aquatic toxicity | - |
| Toxicophores | 0 |
| Qed | 0.156 |
| Synth | 2.84 |
| Fsp3 | 1 |
| Mce-18 | 3 |
| Natural product-likeness | 0.069 |
| Alarm nmr | 0 |
| Bms | 2 |
| Chelating | 0 |
| Pfizer | - |
| Gsk | Rejected |
| Goldentriangle | Accepted |