| General Information | |
|---|---|
| ZINC ID | ZINC000002037153 |
| Molecular Weight (Da) | 335 |
| SMILES | CCOP(=O)(OCC)Oc1nc(Cl)c(Cl)cc1Cl |
| Molecular Formula | C9Cl3N1O4P1 |
| Action | Antagonist |
| Physicochemical Details | |
|---|---|
| Molar Refractivity | 71.005 |
| HBA | 5 |
| HBD | 0 |
| Rotatable Bonds | 6 |
| Heavy Atoms | 18 |
| LogP | 4.079 |
| Activity (Ki) in nM | 0.8511 |
| Polar Surface Area (PSA) | 67.46 |
| 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 | 0.596 |
| Pharmacokinetic Properties (SwissADME) | |
|---|---|
| Number of aromatic heavy atoms | 6 |
| Fraction csp3 | 0.44 |
| Ilogp | 3.05 |
| Xlogp3 | 3.24 |
| Wlogp | 4.6 |
| Mlogp | 2.2 |
| Silicos-it log p | 3.33 |
| Consensus log p | 3.28 |
| Esol log s | -3.81 |
| Esol solubility (mg/ml) | 0.0523 |
| Esol solubility (mol/l) | 0.000156 |
| Esol class | Soluble |
| Ali log s | -4.33 |
| Ali solubility (mg/ml) | 0.0156 |
| Ali solubility (mol/l) | 0.0000468 |
| Ali class | Moderately |
| Silicos-it logsw | -4.67 |
| Silicos-it solubility (mg/ml) | 0.0072 |
| Silicos-it solubility (mol/l) | 0.0000215 |
| Silicos-it class | Moderately soluble |
| Pgp substrate | |
| Log kp (cm/s) | -6.04 |
| 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 | 0.55 |
| Pains number of alerts | 0 |
| Brenk number of alerts | 2 |
| Leadlikeness number of violations | 0 |
| Synthetic accessibility | 3.47 |
| Pharmacokinetic Properties (ADMETLab) | |
|---|---|
| Logs | -3.554 |
| Logd | 1.185 |
| Logp | 3.356 |
| F (20%) | 0.001 |
| F (30%) | 0.004 |
| Mdck | - |
| Ppb | 99.97% |
| Vdss | 1.248 |
| Fu | 1.25% |
| Cyp1a2-inh | 0.914 |
| Cyp1a2-sub | 0.921 |
| Cyp2c19-inh | 0.699 |
| Cyp2c19-sub | 0.573 |
| Cl | 1.881 |
| T12 | 0.285 |
| H-ht | 0.037 |
| Dili | 0.839 |
| Roa | 0.849 |
| Fdamdd | 0.725 |
| Skinsen | 0.601 |
| Ec | 0.049 |
| Ei | 0.627 |
| Respiratory | 0.949 |
| Bcf | 2.682 |
| Igc50 | 4.882 |
| Lc50 | 7.692 |
| Lc50dm | 8.458 |
| Nr-ar | 0.215 |
| Nr-ar-lbd | 0.003 |
| Nr-ahr | 0.941 |
| Nr-aromatase | 0.93 |
| Nr-er | 0.07 |
| Nr-er-lbd | 0.805 |
| Nr-ppar-gamma | 0.007 |
| Sr-are | 0.743 |
| Sr-atad5 | 0.008 |
| Sr-hse | 0.008 |
| Sr-mmp | 0.662 |
| Sr-p53 | 0.124 |
| Vol | 259.373 |
| Dense | 1.284 |
| Flex | 0.857 |
| Nstereo | 0 |
| Nongenotoxic carcinogenicity | 0 |
| Ld50 oral | 2 |
| Genotoxic carcinogenicity mutagenicity | 0 |
| Surechembl | 1 |
| Nonbiodegradable | 2 |
| Skin sensitization | 1 |
| Acute aquatic toxicity | - |
| Toxicophores | 1 |
| Qed | 0.562 |
| Synth | 2.928 |
| Fsp3 | 0.444 |
| Mce-18 | 10 |
| Natural product-likeness | -0.308 |
| Alarm nmr | 1 |
| Bms | 1 |
| Chelating | 0 |
| Pfizer | - |
| Gsk | Accepted |
| Goldentriangle | Accepted |