| General Information | |
|---|---|
| ZINC ID | ZINC000034539637 |
| Molecular Weight (Da) | 440 |
| SMILES | O=C1c2nn(-c3ccccc3Cl)c(-c3ccc(Cl)cc3)c2CCN1CC(F)(F)F |
| Molecular Formula | C20Cl2F3N3O1 |
| Action | Antagonist |
| Physicochemical Details | |
|---|---|
| Molar Refractivity | 106.031 |
| HBA | 2 |
| HBD | 0 |
| Rotatable Bonds | 4 |
| Heavy Atoms | 29 |
| LogP | 5.786 |
| Activity (Ki) in nM | 1.6982 |
| Polar Surface Area (PSA) | 38.13 |
| 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 | 1.006 |
| Pharmacokinetic Properties (SwissADME) | |
|---|---|
| Number of aromatic heavy atoms | 17 |
| Fraction csp3 | 0.2 |
| Ilogp | 3.25 |
| Xlogp3 | 5.75 |
| Wlogp | 6.29 |
| Mlogp | 4.52 |
| Silicos-it log p | 5.19 |
| Consensus log p | 5 |
| Esol log s | -6.36 |
| Esol solubility (mg/ml) | 0.000191 |
| Esol solubility (mol/l) | 0.00000043 |
| Esol class | Poorly sol |
| Ali log s | -6.32 |
| Ali solubility (mg/ml) | 0.000211 |
| Ali solubility (mol/l) | 0.00000048 |
| Ali class | Poorly sol |
| Silicos-it logsw | -7.91 |
| Silicos-it solubility (mg/ml) | 0.00000545 |
| Silicos-it solubility (mol/l) | 1.24E-08 |
| Silicos-it class | Poorly soluble |
| Pgp substrate | |
| Log kp (cm/s) | -4.9 |
| Lipinski number of violations | 1 |
| Ghose number of violations | 1 |
| Veber number of violations | 0 |
| Egan number of violations | 1 |
| Muegge number of violations | 1 |
| Bioavailability score | 0.55 |
| Pains number of alerts | 0 |
| Brenk number of alerts | 0 |
| Leadlikeness number of violations | 2 |
| Synthetic accessibility | 3.05 |
| Pharmacokinetic Properties (ADMETLab) | |
|---|---|
| Logs | -6.071 |
| Logd | 4.217 |
| Logp | 4.839 |
| F (20%) | 0.002 |
| F (30%) | 0.002 |
| Mdck | - |
| Ppb | 97.72% |
| Vdss | 1.092 |
| Fu | 2.19% |
| Cyp1a2-inh | 0.396 |
| Cyp1a2-sub | 0.896 |
| Cyp2c19-inh | 0.933 |
| Cyp2c19-sub | 0.548 |
| Cl | 4.595 |
| T12 | 0.019 |
| H-ht | 0.667 |
| Dili | 0.949 |
| Roa | 0.831 |
| Fdamdd | 0.517 |
| Skinsen | 0.052 |
| Ec | 0.003 |
| Ei | 0.01 |
| Respiratory | 0.408 |
| Bcf | 2.151 |
| Igc50 | 4.513 |
| Lc50 | 6.011 |
| Lc50dm | 5.753 |
| Nr-ar | 0.109 |
| Nr-ar-lbd | 0.485 |
| Nr-ahr | 0.783 |
| Nr-aromatase | 0.903 |
| Nr-er | 0.475 |
| Nr-er-lbd | 0.054 |
| Nr-ppar-gamma | 0.704 |
| Sr-are | 0.64 |
| Sr-atad5 | 0.062 |
| Sr-hse | 0.079 |
| Sr-mmp | 0.623 |
| Sr-p53 | 0.879 |
| Vol | 386.928 |
| Dense | 1.135 |
| Flex | 0.174 |
| Nstereo | 0 |
| Nongenotoxic carcinogenicity | 1 |
| Ld50 oral | 0 |
| Genotoxic carcinogenicity mutagenicity | 0 |
| Surechembl | 0 |
| Nonbiodegradable | 2 |
| Skin sensitization | 0 |
| Acute aquatic toxicity | - |
| Toxicophores | 1 |
| Qed | 0.547 |
| Synth | 2.553 |
| Fsp3 | 0.2 |
| Mce-18 | 54.167 |
| Natural product-likeness | -1.321 |
| Alarm nmr | 0 |
| Bms | 0 |
| Chelating | 0 |
| Pfizer | - |
| Gsk | Rejected |
| Goldentriangle | Accepted |