| General Information | |
|---|---|
| ZINC ID | ZINC000044387681 |
| Molecular Weight (Da) | 459 |
| SMILES | CCCCCCCCCCCC[P@@](=O)(OCC)Oc1nc(Cl)c(Cl)cc1Cl |
| Molecular Formula | C19Cl3N1O3P1 |
| Action | Antagonist |
| Physicochemical Details | |
|---|---|
| Molar Refractivity | 115.353 |
| HBA | 4 |
| HBD | 0 |
| Rotatable Bonds | 15 |
| Heavy Atoms | 27 |
| LogP | 8.368 |
| Activity (Ki) in nM | 14.1254 |
| Polar Surface Area (PSA) | 58.23 |
| 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 | 0.725 |
| Pharmacokinetic Properties (SwissADME) | |
|---|---|
| Number of aromatic heavy atoms | 6 |
| Fraction csp3 | 0.74 |
| Ilogp | 5.12 |
| Xlogp3 | 8.72 |
| Wlogp | 8.57 |
| Mlogp | 5.04 |
| Silicos-it log p | 7.04 |
| Consensus log p | 6.9 |
| Esol log s | -7.35 |
| Esol solubility (mg/ml) | 0.0000204 |
| Esol solubility (mol/l) | 4.44E-08 |
| Esol class | Poorly sol |
| Ali log s | -9.82 |
| Ali solubility (mg/ml) | 0.00000006 |
| Ali solubility (mol/l) | 1.50E-10 |
| Ali class | Poorly sol |
| Silicos-it logsw | -8.87 |
| Silicos-it solubility (mg/ml) | 0.00000061 |
| Silicos-it solubility (mol/l) | 1.35E-09 |
| Silicos-it class | Poorly soluble |
| Pgp substrate | |
| Log kp (cm/s) | -2.91 |
| Lipinski number of violations | 1 |
| 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 | 2 |
| Leadlikeness number of violations | 3 |
| Synthetic accessibility | 5.27 |
| Pharmacokinetic Properties (ADMETLab) | |
|---|---|
| Logs | -6.182 |
| Logd | 3.15 |
| Logp | 7.078 |
| F (20%) | 0.006 |
| F (30%) | 0.005 |
| Mdck | - |
| Ppb | 101.07% |
| Vdss | 3.992 |
| Fu | 1.23% |
| Cyp1a2-inh | 0.283 |
| Cyp1a2-sub | 0.224 |
| Cyp2c19-inh | 0.617 |
| Cyp2c19-sub | 0.068 |
| Cl | 1.565 |
| T12 | 0.016 |
| H-ht | 0.034 |
| Dili | 0.94 |
| Roa | 0.552 |
| Fdamdd | 0.735 |
| Skinsen | 0.915 |
| Ec | 0.031 |
| Ei | 0.537 |
| Respiratory | 0.895 |
| Bcf | 1.761 |
| Igc50 | 5.779 |
| Lc50 | 7.748 |
| Lc50dm | 6.787 |
| Nr-ar | 0.013 |
| Nr-ar-lbd | 0.003 |
| Nr-ahr | 0.927 |
| Nr-aromatase | 0.992 |
| Nr-er | 0.398 |
| Nr-er-lbd | 0.456 |
| Nr-ppar-gamma | 0.097 |
| Sr-are | 0.854 |
| Sr-atad5 | 0.003 |
| Sr-hse | 0.035 |
| Sr-mmp | 0.893 |
| Sr-p53 | 0.065 |
| Vol | 423.542 |
| Dense | 1.079 |
| Flex | 2.143 |
| Nstereo | 1 |
| Nongenotoxic carcinogenicity | 0 |
| Ld50 oral | 0 |
| Genotoxic carcinogenicity mutagenicity | 0 |
| Surechembl | 2 |
| Nonbiodegradable | 2 |
| Skin sensitization | 1 |
| Acute aquatic toxicity | - |
| Toxicophores | 0 |
| Qed | 0.15 |
| Synth | 3.221 |
| Fsp3 | 0.737 |
| Mce-18 | 20 |
| Natural product-likeness | -0.22 |
| Alarm nmr | 1 |
| Bms | 2 |
| Chelating | 0 |
| Pfizer | - |
| Gsk | Rejected |
| Goldentriangle | Accepted |