| General Information | |
|---|---|
| ZINC ID | ZINC000068105792 |
| Molecular Weight (Da) | 429 |
| SMILES | O=C(N[C@@H]1CCCC[C@H]1O)c1cnc(OCC(F)(F)F)c(-c2ccc(Cl)cc2)c1 |
| Molecular Formula | C20Cl1F3N2O3 |
| Action | Antagonist |
| Physicochemical Details | |
|---|---|
| Molar Refractivity | 101.921 |
| HBA | 4 |
| HBD | 2 |
| Rotatable Bonds | 6 |
| Heavy Atoms | 29 |
| LogP | 4.494 |
| Activity (Ki) in nM | 12.3027 |
| Polar Surface Area (PSA) | 71.45 |
| 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 | 0.724 |
| Pharmacokinetic Properties (SwissADME) | |
|---|---|
| Number of aromatic heavy atoms | 12 |
| Fraction csp3 | 0.4 |
| Ilogp | 3.38 |
| Xlogp3 | 4.45 |
| Wlogp | 5.64 |
| Mlogp | 2.99 |
| Silicos-it log p | 4.45 |
| Consensus log p | 4.18 |
| Esol log s | -5.15 |
| Esol solubility (mg/ml) | 0.00306 |
| Esol solubility (mol/l) | 0.00000714 |
| Esol class | Moderately |
| Ali log s | -5.67 |
| Ali solubility (mg/ml) | 0.000918 |
| Ali solubility (mol/l) | 0.00000214 |
| Ali class | Moderately |
| Silicos-it logsw | -6.72 |
| Silicos-it solubility (mg/ml) | 0.0000823 |
| Silicos-it solubility (mol/l) | 0.00000019 |
| Silicos-it class | Poorly soluble |
| Pgp substrate | |
| Log kp (cm/s) | -5.76 |
| Lipinski number of violations | 0 |
| Ghose number of violations | 1 |
| 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 | 0 |
| Leadlikeness number of violations | 2 |
| Synthetic accessibility | 3.71 |
| Pharmacokinetic Properties (ADMETLab) | |
|---|---|
| Logs | -4.877 |
| Logd | 3.896 |
| Logp | 5.026 |
| F (20%) | 0.001 |
| F (30%) | 0.002 |
| Mdck | - |
| Ppb | 98.00% |
| Vdss | 1.271 |
| Fu | 1.25% |
| Cyp1a2-inh | 0.726 |
| Cyp1a2-sub | 0.308 |
| Cyp2c19-inh | 0.853 |
| Cyp2c19-sub | 0.085 |
| Cl | 3.786 |
| T12 | 0.043 |
| H-ht | 0.686 |
| Dili | 0.913 |
| Roa | 0.507 |
| Fdamdd | 0.868 |
| Skinsen | 0.091 |
| Ec | 0.003 |
| Ei | 0.009 |
| Respiratory | 0.643 |
| Bcf | 1.796 |
| Igc50 | 4.675 |
| Lc50 | 6.306 |
| Lc50dm | 6.375 |
| Nr-ar | 0.651 |
| Nr-ar-lbd | 0.015 |
| Nr-ahr | 0.533 |
| Nr-aromatase | 0.775 |
| Nr-er | 0.24 |
| Nr-er-lbd | 0.009 |
| Nr-ppar-gamma | 0.785 |
| Sr-are | 0.259 |
| Sr-atad5 | 0.033 |
| Sr-hse | 0.544 |
| Sr-mmp | 0.504 |
| Sr-p53 | 0.767 |
| Vol | 392.13 |
| Dense | 1.092 |
| Flex | 0.368 |
| Nstereo | 2 |
| Nongenotoxic carcinogenicity | 1 |
| Ld50 oral | 0 |
| Genotoxic carcinogenicity mutagenicity | 0 |
| Surechembl | 0 |
| Nonbiodegradable | 3 |
| Skin sensitization | 0 |
| Acute aquatic toxicity | - |
| Toxicophores | 0 |
| Qed | 0.741 |
| Synth | 3.118 |
| Fsp3 | 0.4 |
| Mce-18 | 68.571 |
| Natural product-likeness | -1.096 |
| Alarm nmr | 2 |
| Bms | 0 |
| Chelating | 0 |
| Pfizer | - |
| Gsk | Rejected |
| Goldentriangle | Accepted |