| General Information | |
|---|---|
| ZINC ID | ZINC000040394671 |
| Molecular Weight (Da) | 428 |
| SMILES | Cc1cc(Cl)ccc1Nc1cc(C(F)(F)F)c(C(=O)NCC2CCOCC2)cn1 |
| Molecular Formula | C20Cl1F3N3O2 |
| Action | Agonist |
| Physicochemical Details | |
|---|---|
| Molar Refractivity | 105.29 |
| HBA | 3 |
| HBD | 2 |
| Rotatable Bonds | 6 |
| Heavy Atoms | 29 |
| LogP | 4.492 |
| 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 | 0.74969589 |
| Pharmacokinetic Properties (SwissADME) | |
|---|---|
| Number of aromatic heavy atoms | 12 |
| Fraction csp3 | 0.4 |
| Ilogp | 3.09 |
| Xlogp3 | 4.48 |
| Wlogp | 6.11 |
| Mlogp | 3.26 |
| Silicos-it log p | 4.91 |
| Consensus log p | 4.37 |
| Esol log s | -5.16 |
| Esol solubility (mg/ml) | 2.97E-03 |
| Esol solubility (mol/l) | 6.93E-06 |
| Esol class | Moderately |
| Ali log s | -5.53 |
| Ali solubility (mg/ml) | 1.27E-03 |
| Ali solubility (mol/l) | 2.96E-06 |
| Ali class | Moderately |
| Silicos-it logsw | -7.68 |
| Silicos-it solubility (mg/ml) | 8.88E-06 |
| Silicos-it solubility (mol/l) | 2.07E-08 |
| Silicos-it class | Poorly soluble |
| Pgp substrate | |
| Log kp (cm/s) | -5.73 |
| 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 | 3.06 |
| Pharmacokinetic Properties (ADMETLab) | |
|---|---|
| Logs | -4.475 |
| Logd | 3.862 |
| Logp | 4.317 |
| F (20%) | 0.006 |
| F (30%) | 0.002 |
| Mdck | 1.58E-05 |
| Ppb | 0.975 |
| Vdss | 2.08 |
| Fu | 0.0209 |
| Cyp1a2-inh | 0.47 |
| Cyp1a2-sub | 0.7 |
| Cyp2c19-inh | 0.965 |
| Cyp2c19-sub | 0.168 |
| Cl | 5.601 |
| T12 | 0.07 |
| H-ht | 0.922 |
| Dili | 0.506 |
| Roa | 0.706 |
| Fdamdd | 0.942 |
| Skinsen | 0.038 |
| Ec | 0.003 |
| Ei | 0.012 |
| Respiratory | 0.565 |
| Bcf | 1.822 |
| Igc50 | 4.373 |
| Lc50 | 5.524 |
| Lc50dm | 6.61 |
| Nr-ar | 0.015 |
| Nr-ar-lbd | 0.002 |
| Nr-ahr | 0.926 |
| Nr-aromatase | 0.951 |
| Nr-er | 0.231 |
| Nr-er-lbd | 0.008 |
| Nr-ppar-gamma | 0.015 |
| Sr-are | 0.474 |
| Sr-atad5 | 0.006 |
| Sr-hse | 0.748 |
| Sr-mmp | 0.704 |
| Sr-p53 | 0.339 |
| Vol | 394.336 |
| Dense | 1.083 |
| 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 | 0.76 |
| Fsp3 | 2.993 |
| Mce-18 | 0.4 |
| Natural product-likeness | 47.143 |
| Alarm nmr | -1.356 |
| Bms | 1 |
| Chelating | 0 |
| Pfizer | 0 |
| Gsk | Rejected |
| Goldentriangle | Rejected |