| General Information | |
|---|---|
| ZINC ID | ZINC000028645336 |
| Molecular Weight (Da) | 414 |
| SMILES | O=C(NCC1CCNCC1)c1cnc(Nc2cccc(Cl)c2)nc1C(F)(F)F |
| Molecular Formula | C18Cl1F3N5O1 |
| Action | Agonist |
| Physicochemical Details | |
|---|---|
| Molar Refractivity | 100.012 |
| HBA | 3 |
| HBD | 2 |
| Rotatable Bonds | 6 |
| Heavy Atoms | 28 |
| LogP | 3.519 |
| Activity (Ki) in nM | 5011.872 |
| Polar Surface Area (PSA) | 78.94 |
| 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 | 0.78694236 |
| Pharmacokinetic Properties (SwissADME) | |
|---|---|
| Number of aromatic heavy atoms | 12 |
| Fraction csp3 | 0.39 |
| Ilogp | 3.07 |
| Xlogp3 | 3.22 |
| Wlogp | 4.39 |
| Mlogp | 2.42 |
| Silicos-it log p | 3.52 |
| Consensus log p | 3.32 |
| Esol log s | -4.29 |
| Esol solubility (mg/ml) | 2.13E-02 |
| Esol solubility (mol/l) | 5.14E-05 |
| Esol class | Moderately |
| Ali log s | -4.55 |
| Ali solubility (mg/ml) | 1.17E-02 |
| Ali solubility (mol/l) | 2.82E-05 |
| Ali class | Moderately |
| Silicos-it logsw | -7.25 |
| Silicos-it solubility (mg/ml) | 2.34E-05 |
| Silicos-it solubility (mol/l) | 5.65E-08 |
| Silicos-it class | Poorly soluble |
| Pgp substrate | |
| Log kp (cm/s) | -6.54 |
| 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 | 0 |
| Leadlikeness number of violations | 1 |
| Synthetic accessibility | 2.87 |
| Pharmacokinetic Properties (ADMETLab) | |
|---|---|
| Logs | -3.229 |
| Logd | 3.464 |
| Logp | 3.215 |
| F (20%) | 0.001 |
| F (30%) | 0.101 |
| Mdck | 8.41E-06 |
| Ppb | 0.8011 |
| Vdss | 2.077 |
| Fu | 0.269 |
| Cyp1a2-inh | 0.324 |
| Cyp1a2-sub | 0.48 |
| Cyp2c19-inh | 0.418 |
| Cyp2c19-sub | 0.06 |
| Cl | 5.048 |
| T12 | 0.245 |
| H-ht | 0.99 |
| Dili | 0.362 |
| Roa | 0.909 |
| Fdamdd | 0.951 |
| Skinsen | 0.829 |
| Ec | 0.003 |
| Ei | 0.009 |
| Respiratory | 0.894 |
| Bcf | 1.105 |
| Igc50 | 3.388 |
| Lc50 | 4.667 |
| Lc50dm | 6.417 |
| Nr-ar | 0.01 |
| Nr-ar-lbd | 0.002 |
| Nr-ahr | 0.811 |
| Nr-aromatase | 0.747 |
| Nr-er | 0.133 |
| Nr-er-lbd | 0.003 |
| Nr-ppar-gamma | 0.004 |
| Sr-are | 0.092 |
| Sr-atad5 | 0.014 |
| Sr-hse | 0.042 |
| Sr-mmp | 0.179 |
| Sr-p53 | 0.035 |
| Vol | 372.947 |
| Dense | 1.108 |
| 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 | 0 |
| Toxicophores | 3 |
| Qed | 1 |
| Synth | 0.72 |
| Fsp3 | 3.055 |
| Mce-18 | 0.389 |
| Natural product-likeness | 45.6 |
| Alarm nmr | -1.278 |
| Bms | 1 |
| Chelating | 0 |
| Pfizer | 0 |
| Gsk | Accepted |
| Goldentriangle | Rejected |