| General Information | |
|---|---|
| ZINC ID | ZINC000028645313 |
| Molecular Weight (Da) | 441 |
| SMILES | O=C(NCc1ccc(Cl)cc1)c1cnc(Nc2cccc(Cl)c2)nc1C(F)(F)F |
| Molecular Formula | C19Cl2F3N4O1 |
| Action | Agonist |
| Physicochemical Details | |
|---|---|
| Molar Refractivity | 104.456 |
| HBA | 3 |
| HBD | 2 |
| Rotatable Bonds | 6 |
| Heavy Atoms | 29 |
| LogP | 5.614 |
| Activity (Ki) in nM | 398.107 |
| Polar Surface Area (PSA) | 66.91 |
| 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 | 1.16550087 |
| Pharmacokinetic Properties (SwissADME) | |
|---|---|
| Number of aromatic heavy atoms | 18 |
| Fraction csp3 | 0.11 |
| Ilogp | 3.32 |
| Xlogp3 | 5.02 |
| Wlogp | 6.48 |
| Mlogp | 3.71 |
| Silicos-it log p | 5.01 |
| Consensus log p | 4.71 |
| Esol log s | -5.74 |
| Esol solubility (mg/ml) | 8.11E-04 |
| Esol solubility (mol/l) | 1.84E-06 |
| Esol class | Moderately |
| Ali log s | -6.17 |
| Ali solubility (mg/ml) | 3.01E-04 |
| Ali solubility (mol/l) | 6.83E-07 |
| Ali class | Poorly sol |
| Silicos-it logsw | -9.15 |
| Silicos-it solubility (mg/ml) | 3.15E-07 |
| Silicos-it solubility (mol/l) | 7.14E-10 |
| Silicos-it class | Poorly soluble |
| Pgp substrate | |
| Log kp (cm/s) | -5.43 |
| Lipinski number of violations | 0 |
| 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 | 2.7 |
| Pharmacokinetic Properties (ADMETLab) | |
|---|---|
| Logs | -4.265 |
| Logd | 4.155 |
| Logp | 4.818 |
| F (20%) | 0.002 |
| F (30%) | 0.007 |
| Mdck | 1.71E-05 |
| Ppb | 0.9973 |
| Vdss | 1.765 |
| Fu | 0.0083 |
| Cyp1a2-inh | 0.778 |
| Cyp1a2-sub | 0.805 |
| Cyp2c19-inh | 0.971 |
| Cyp2c19-sub | 0.063 |
| Cl | 4.527 |
| T12 | 0.156 |
| H-ht | 0.981 |
| Dili | 0.936 |
| Roa | 0.819 |
| Fdamdd | 0.945 |
| Skinsen | 0.233 |
| Ec | 0.003 |
| Ei | 0.009 |
| Respiratory | 0.914 |
| Bcf | 1.702 |
| Igc50 | 4.333 |
| Lc50 | 5.918 |
| Lc50dm | 6.807 |
| Nr-ar | 0.137 |
| Nr-ar-lbd | 0.003 |
| Nr-ahr | 0.927 |
| Nr-aromatase | 0.942 |
| Nr-er | 0.309 |
| Nr-er-lbd | 0.006 |
| Nr-ppar-gamma | 0.044 |
| Sr-are | 0.604 |
| Sr-atad5 | 0.027 |
| Sr-hse | 0.044 |
| Sr-mmp | 0.88 |
| Sr-p53 | 0.689 |
| Vol | 386.548 |
| Dense | 1.138 |
| Flex | 20 |
| Nstereo | 0.3 |
| Nongenotoxic carcinogenicity | 0 |
| Ld50 oral | 1 |
| Genotoxic carcinogenicity mutagenicity | 0 |
| Surechembl | 0 |
| Nonbiodegradable | 0 |
| Skin sensitization | 2 |
| Acute aquatic toxicity | 1 |
| Toxicophores | 3 |
| Qed | 1 |
| Synth | 0.605 |
| Fsp3 | 2.746 |
| Mce-18 | 0.105 |
| Natural product-likeness | 20 |
| Alarm nmr | -1.564 |
| Bms | 1 |
| Chelating | 0 |
| Pfizer | 1 |
| Gsk | Rejected |
| Goldentriangle | Rejected |