| General Information | |
|---|---|
| ZINC ID | ZINC000003948554 |
| Molecular Weight (Da) | 412 |
| SMILES | O=C(NCC1CCCCC1)c1cnc(Nc2cccc(Cl)c2)cc1C(F)(F)F |
| Molecular Formula | C20Cl1F3N3O1 |
| Action | Agonist |
| Physicochemical Details | |
|---|---|
| Molar Refractivity | 102.701 |
| HBA | 2 |
| HBD | 2 |
| Rotatable Bonds | 6 |
| Heavy Atoms | 28 |
| LogP | 5.775 |
| Activity (Ki) in nM | 31.623 |
| Polar Surface Area (PSA) | 54.02 |
| 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 | 0.99400627 |
| Pharmacokinetic Properties (SwissADME) | |
|---|---|
| Number of aromatic heavy atoms | 12 |
| Fraction csp3 | 0.4 |
| Ilogp | 3.3 |
| Xlogp3 | 5.89 |
| Wlogp | 6.96 |
| Mlogp | 4.09 |
| Silicos-it log p | 5.02 |
| Consensus log p | 5.05 |
| Esol log s | -5.96 |
| Esol solubility (mg/ml) | 4.52E-04 |
| Esol solubility (mol/l) | 1.10E-06 |
| Esol class | Moderately |
| Ali log s | -6.8 |
| Ali solubility (mg/ml) | 6.56E-05 |
| Ali solubility (mol/l) | 1.59E-07 |
| Ali class | Poorly sol |
| Silicos-it logsw | -7.85 |
| Silicos-it solubility (mg/ml) | 5.83E-06 |
| Silicos-it solubility (mol/l) | 1.42E-08 |
| Silicos-it class | Poorly soluble |
| Pgp substrate | |
| Log kp (cm/s) | -4.63 |
| 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 | 2.98 |
| Pharmacokinetic Properties (ADMETLab) | |
|---|---|
| Logs | -4.385 |
| Logd | 4.481 |
| Logp | 5.523 |
| F (20%) | 0.01 |
| F (30%) | 0.011 |
| Mdck | 9.28E-06 |
| Ppb | 0.9923 |
| Vdss | 3.896 |
| Fu | 0.0137 |
| Cyp1a2-inh | 0.54 |
| Cyp1a2-sub | 0.548 |
| Cyp2c19-inh | 0.962 |
| Cyp2c19-sub | 0.068 |
| Cl | 3.97 |
| T12 | 0.063 |
| H-ht | 0.896 |
| Dili | 0.829 |
| Roa | 0.291 |
| Fdamdd | 0.961 |
| Skinsen | 0.077 |
| Ec | 0.003 |
| Ei | 0.018 |
| Respiratory | 0.894 |
| Bcf | 2.003 |
| Igc50 | 5.114 |
| Lc50 | 6.239 |
| Lc50dm | 6.562 |
| Nr-ar | 0.021 |
| Nr-ar-lbd | 0.002 |
| Nr-ahr | 0.936 |
| Nr-aromatase | 0.968 |
| Nr-er | 0.255 |
| Nr-er-lbd | 0.007 |
| Nr-ppar-gamma | 0.042 |
| Sr-are | 0.633 |
| Sr-atad5 | 0.006 |
| Sr-hse | 0.861 |
| Sr-mmp | 0.917 |
| Sr-p53 | 0.647 |
| Vol | 385.546 |
| Dense | 1.066 |
| Flex | 20 |
| Nstereo | 0.3 |
| Nongenotoxic carcinogenicity | 0 |
| Ld50 oral | 1 |
| Genotoxic carcinogenicity mutagenicity | 0 |
| Surechembl | 0 |
| Nonbiodegradable | 0 |
| Skin sensitization | 3 |
| Acute aquatic toxicity | 0 |
| Toxicophores | 3 |
| Qed | 1 |
| Synth | 0.711 |
| Fsp3 | 2.845 |
| Mce-18 | 0.4 |
| Natural product-likeness | 46.143 |
| Alarm nmr | -1.274 |
| Bms | 1 |
| Chelating | 0 |
| Pfizer | 0 |
| Gsk | Rejected |
| Goldentriangle | Rejected |