| General Information | |
|---|---|
| ZINC ID | ZINC000036294563 |
| Molecular Weight (Da) | 294 |
| SMILES | CCCCCCCCCCCC[P@](=O)(F)OC(C)C |
| Molecular Formula | C15F1O2P1 |
| Action | Antagonist |
| Physicochemical Details | |
|---|---|
| Molar Refractivity | 80.816 |
| HBA | 2 |
| HBD | 0 |
| Rotatable Bonds | 13 |
| Heavy Atoms | 19 |
| LogP | 5.637 |
| Activity (Ki) in nM | 1.8197 |
| 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 | 0.823 |
| Pharmacokinetic Properties (SwissADME) | |
|---|---|
| Number of aromatic heavy atoms | 0 |
| Fraction csp3 | 1 |
| Ilogp | 4.34 |
| Xlogp3 | 6.35 |
| Wlogp | 6.92 |
| Mlogp | 4.07 |
| Silicos-it log p | 4.82 |
| Consensus log p | 5.3 |
| Esol log s | -4.81 |
| Esol solubility (mg/ml) | 0.00458 |
| Esol solubility (mol/l) | 0.0000156 |
| Esol class | Moderately |
| Ali log s | -6.9 |
| Ali solubility (mg/ml) | 0.0000372 |
| Ali solubility (mol/l) | 0.00000012 |
| Ali class | Poorly sol |
| Silicos-it logsw | -5.57 |
| Silicos-it solubility (mg/ml) | 0.000789 |
| Silicos-it solubility (mol/l) | 0.00000268 |
| Silicos-it class | Moderately soluble |
| Pgp substrate | |
| Log kp (cm/s) | -3.59 |
| Lipinski number of violations | 0 |
| Ghose number of violations | 1 |
| 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 | 1 |
| Leadlikeness number of violations | 2 |
| Synthetic accessibility | 5.34 |
| Pharmacokinetic Properties (ADMETLab) | |
|---|---|
| Logs | -3.112 |
| Logd | 3.233 |
| Logp | 4.718 |
| F (20%) | 0.129 |
| F (30%) | 0.01 |
| Mdck | - |
| Ppb | 97.59% |
| Vdss | 1.955 |
| Fu | 1.75% |
| Cyp1a2-inh | 0.259 |
| Cyp1a2-sub | 0.438 |
| Cyp2c19-inh | 0.629 |
| Cyp2c19-sub | 0.627 |
| Cl | 1.344 |
| T12 | 0.135 |
| H-ht | 0.055 |
| Dili | 0.089 |
| Roa | 0.151 |
| Fdamdd | 0.028 |
| Skinsen | 0.678 |
| Ec | 0.89 |
| Ei | 0.756 |
| Respiratory | 0.931 |
| Bcf | 2.037 |
| Igc50 | 5.183 |
| Lc50 | 5.657 |
| Lc50dm | 5.088 |
| Nr-ar | 0.019 |
| Nr-ar-lbd | 0.002 |
| Nr-ahr | 0.023 |
| Nr-aromatase | 0.919 |
| Nr-er | 0.139 |
| Nr-er-lbd | 0.009 |
| Nr-ppar-gamma | 0.055 |
| Sr-are | 0.078 |
| Sr-atad5 | 0.001 |
| Sr-hse | 0.031 |
| Sr-mmp | 0.393 |
| Sr-p53 | 0.008 |
| Vol | 311.472 |
| Dense | 0.945 |
| Flex | 13 |
| 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 | 0.286 |
| Synth | 3.039 |
| Fsp3 | 1 |
| Mce-18 | 4 |
| Natural product-likeness | -0.044 |
| Alarm nmr | 0 |
| Bms | 2 |
| Chelating | 0 |
| Pfizer | - |
| Gsk | Rejected |
| Goldentriangle | Accepted |