| General Information | |
|---|---|
| ZINC ID | ZINC000040873557 |
| Molecular Weight (Da) | 414 |
| SMILES | O=C(NCC1CCOCC1)c1cnc(Nc2cccc(Cl)c2)cc1C(F)(F)F |
| Molecular Formula | C19Cl1F3N3O2 |
| Action | Agonist |
| Physicochemical Details | |
|---|---|
| Molar Refractivity | 100.249 |
| HBA | 3 |
| HBD | 2 |
| Rotatable Bonds | 6 |
| Heavy Atoms | 28 |
| LogP | 4.005 |
| Activity (Ki) in nM | 251.189 |
| Polar Surface Area (PSA) | 63.25 |
| 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 | 0.92334133 |
| Pharmacokinetic Properties (SwissADME) | |
|---|---|
| Number of aromatic heavy atoms | 12 |
| Fraction csp3 | 0.37 |
| Ilogp | 2.85 |
| Xlogp3 | 4.11 |
| Wlogp | 5.81 |
| Mlogp | 3.04 |
| Silicos-it log p | 4.39 |
| Consensus log p | 4.04 |
| Esol log s | -4.85 |
| Esol solubility (mg/ml) | 5.84E-03 |
| Esol solubility (mol/l) | 1.41E-05 |
| Esol class | Moderately |
| Ali log s | -5.14 |
| Ali solubility (mg/ml) | 2.97E-03 |
| Ali solubility (mol/l) | 7.17E-06 |
| Ali class | Moderately |
| Silicos-it logsw | -7.31 |
| Silicos-it solubility (mg/ml) | 2.03E-05 |
| Silicos-it solubility (mol/l) | 4.91E-08 |
| Silicos-it class | Poorly soluble |
| Pgp substrate | |
| Log kp (cm/s) | -5.91 |
| 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 | 2.94 |
| Pharmacokinetic Properties (ADMETLab) | |
|---|---|
| Logs | -4.05 |
| Logd | 3.715 |
| Logp | 4.039 |
| F (20%) | 0.002 |
| F (30%) | 0.006 |
| Mdck | 1.91E-05 |
| Ppb | 0.9745 |
| Vdss | 1.628 |
| Fu | 0.0219 |
| Cyp1a2-inh | 0.696 |
| Cyp1a2-sub | 0.451 |
| Cyp2c19-inh | 0.961 |
| Cyp2c19-sub | 0.079 |
| Cl | 5.197 |
| T12 | 0.103 |
| H-ht | 0.909 |
| Dili | 0.403 |
| Roa | 0.688 |
| Fdamdd | 0.95 |
| Skinsen | 0.06 |
| Ec | 0.003 |
| Ei | 0.015 |
| Respiratory | 0.507 |
| Bcf | 1.721 |
| Igc50 | 4.305 |
| Lc50 | 5.422 |
| Lc50dm | 6.58 |
| Nr-ar | 0.012 |
| Nr-ar-lbd | 0.002 |
| Nr-ahr | 0.93 |
| Nr-aromatase | 0.956 |
| Nr-er | 0.252 |
| Nr-er-lbd | 0.007 |
| Nr-ppar-gamma | 0.024 |
| Sr-are | 0.525 |
| Sr-atad5 | 0.006 |
| Sr-hse | 0.753 |
| Sr-mmp | 0.826 |
| Sr-p53 | 0.401 |
| Vol | 377.04 |
| Dense | 1.096 |
| Flex | 20 |
| Nstereo | 0.3 |
| Nongenotoxic carcinogenicity | 0 |
| Ld50 oral | 1 |
| Genotoxic carcinogenicity mutagenicity | 0 |
| Surechembl | 0 |
| Nonbiodegradable | 0 |
| Skin sensitization | 4 |
| Acute aquatic toxicity | 0 |
| Toxicophores | 3 |
| Qed | 1 |
| Synth | 0.793 |
| Fsp3 | 2.961 |
| Mce-18 | 0.368 |
| Natural product-likeness | 45.308 |
| Alarm nmr | -1.334 |
| Bms | 1 |
| Chelating | 0 |
| Pfizer | 0 |
| Gsk | Rejected |
| Goldentriangle | Rejected |