| General Information | |
|---|---|
| ZINC ID | ZINC000040979263 |
| Molecular Weight (Da) | 414 |
| SMILES | O=C(CCc1nc(-c2ccc(F)cc2Cl)no1)Nc1ccc(C(F)(F)F)cc1 |
| Molecular Formula | C18Cl1F4N3O2 |
| Action | Agonist |
| Physicochemical Details | |
|---|---|
| Molar Refractivity | 93.388 |
| HBA | 4 |
| HBD | 1 |
| Rotatable Bonds | 6 |
| Heavy Atoms | 28 |
| LogP | 4.202 |
| Activity (Ki) in nM | 38.019 |
| Polar Surface Area (PSA) | 68.02 |
| 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 | 1.03594434 |
| Pharmacokinetic Properties (SwissADME) | |
|---|---|
| Number of aromatic heavy atoms | 17 |
| Fraction csp3 | 0.17 |
| Ilogp | 3.49 |
| Xlogp3 | 4.52 |
| Wlogp | 6.5 |
| Mlogp | 3.56 |
| Silicos-it log p | 5.34 |
| Consensus log p | 4.68 |
| Esol log s | -5.24 |
| Esol solubility (mg/ml) | 2.38E-03 |
| Esol solubility (mol/l) | 5.75E-06 |
| Esol class | Moderately |
| Ali log s | -5.67 |
| Ali solubility (mg/ml) | 8.85E-04 |
| Ali solubility (mol/l) | 2.14E-06 |
| Ali class | Moderately |
| Silicos-it logsw | -8.4 |
| Silicos-it solubility (mg/ml) | 1.64E-06 |
| Silicos-it solubility (mol/l) | 3.96E-09 |
| Silicos-it class | Poorly soluble |
| Pgp substrate | |
| Log kp (cm/s) | -5.61 |
| Lipinski number of violations | 0 |
| Ghose number of violations | 1 |
| Veber number of violations | 0 |
| Egan number of violations | 1 |
| 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 | 3.07 |
| Pharmacokinetic Properties (ADMETLab) | |
|---|---|
| Logs | -5.731 |
| Logd | 3.989 |
| Logp | 4.313 |
| F (20%) | 0.001 |
| F (30%) | 0.001 |
| Mdck | 1.20E-05 |
| Ppb | 0.9958 |
| Vdss | 2.767 |
| Fu | 0.0073 |
| Cyp1a2-inh | 0.952 |
| Cyp1a2-sub | 0.607 |
| Cyp2c19-inh | 0.895 |
| Cyp2c19-sub | 0.066 |
| Cl | 2.98 |
| T12 | 0.033 |
| H-ht | 0.959 |
| Dili | 0.977 |
| Roa | 0.616 |
| Fdamdd | 0.215 |
| Skinsen | 0.113 |
| Ec | 0.003 |
| Ei | 0.014 |
| Respiratory | 0.968 |
| Bcf | 1.992 |
| Igc50 | 3.918 |
| Lc50 | 4.871 |
| Lc50dm | 6.4 |
| Nr-ar | 0.582 |
| Nr-ar-lbd | 0.433 |
| Nr-ahr | 0.899 |
| Nr-aromatase | 0.059 |
| Nr-er | 0.451 |
| Nr-er-lbd | 0.011 |
| Nr-ppar-gamma | 0.538 |
| Sr-are | 0.877 |
| Sr-atad5 | 0.042 |
| Sr-hse | 0.017 |
| Sr-mmp | 0.414 |
| Sr-p53 | 0.627 |
| Vol | 360.539 |
| Dense | 1.146 |
| Flex | 18 |
| Nstereo | 0.389 |
| Nongenotoxic carcinogenicity | 0 |
| Ld50 oral | 0 |
| Genotoxic carcinogenicity mutagenicity | 0 |
| Surechembl | 1 |
| Nonbiodegradable | 0 |
| Skin sensitization | 2 |
| Acute aquatic toxicity | 4 |
| Toxicophores | 3 |
| Qed | 1 |
| Synth | 0.589 |
| Fsp3 | 2.161 |
| Mce-18 | 0.167 |
| Natural product-likeness | 20 |
| Alarm nmr | -2.402 |
| Bms | 0 |
| Chelating | 0 |
| Pfizer | 4 |
| Gsk | Rejected |
| Goldentriangle | Rejected |