| General Information | |
|---|---|
| ZINC ID | ZINC000040425218 |
| Molecular Weight (Da) | 431 |
| SMILES | CN(CCCc1nc(-c2ccc(F)cc2Cl)no1)c1ccc2ncc(Cl)cc2c1 |
| Molecular Formula | C21Cl2F1N4O1 |
| Action | Agonist |
| Physicochemical Details | |
|---|---|
| Molar Refractivity | 112.133 |
| HBA | 4 |
| HBD | 0 |
| Rotatable Bonds | 6 |
| Heavy Atoms | 29 |
| LogP | 5.358 |
| Activity (Ki) in nM | 109.648 |
| Polar Surface Area (PSA) | 55.05 |
| 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 | 1.1004281 |
| Pharmacokinetic Properties (SwissADME) | |
|---|---|
| Number of aromatic heavy atoms | 21 |
| Fraction csp3 | 0.19 |
| Ilogp | 4.13 |
| Xlogp3 | 5.9 |
| Wlogp | 6.22 |
| Mlogp | 4.12 |
| Silicos-it log p | 5.77 |
| Consensus log p | 5.23 |
| Esol log s | -6.37 |
| Esol solubility (mg/ml) | 1.84E-04 |
| Esol solubility (mol/l) | 4.26E-07 |
| Esol class | Poorly sol |
| Ali log s | -6.83 |
| Ali solubility (mg/ml) | 6.38E-05 |
| Ali solubility (mol/l) | 1.48E-07 |
| Ali class | Poorly sol |
| Silicos-it logsw | -9.55 |
| Silicos-it solubility (mg/ml) | 1.23E-07 |
| Silicos-it solubility (mol/l) | 2.84E-10 |
| Silicos-it class | Poorly soluble |
| Pgp substrate | |
| Log kp (cm/s) | -4.74 |
| 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 | 3.31 |
| Pharmacokinetic Properties (ADMETLab) | |
|---|---|
| Logs | -6.503 |
| Logd | 4.242 |
| Logp | 5.402 |
| F (20%) | 0.001 |
| F (30%) | 0.014 |
| Mdck | 7.91E-06 |
| Ppb | 0.9984 |
| Vdss | 3.263 |
| Fu | 0.0123 |
| Cyp1a2-inh | 0.981 |
| Cyp1a2-sub | 0.472 |
| Cyp2c19-inh | 0.864 |
| Cyp2c19-sub | 0.064 |
| Cl | 3.37 |
| T12 | 0.06 |
| H-ht | 0.96 |
| Dili | 0.979 |
| Roa | 0.105 |
| Fdamdd | 0.844 |
| Skinsen | 0.21 |
| Ec | 0.003 |
| Ei | 0.039 |
| Respiratory | 0.885 |
| Bcf | 2.956 |
| Igc50 | 4.818 |
| Lc50 | 5.487 |
| Lc50dm | 6.088 |
| Nr-ar | 0.368 |
| Nr-ar-lbd | 0.605 |
| Nr-ahr | 0.917 |
| Nr-aromatase | 0.711 |
| Nr-er | 0.513 |
| Nr-er-lbd | 0.009 |
| Nr-ppar-gamma | 0.274 |
| Sr-are | 0.928 |
| Sr-atad5 | 0.87 |
| Sr-hse | 0.336 |
| Sr-mmp | 0.706 |
| Sr-p53 | 0.939 |
| Vol | 400.449 |
| Dense | 1.074 |
| Flex | 22 |
| Nstereo | 0.273 |
| Nongenotoxic carcinogenicity | 0 |
| Ld50 oral | 0 |
| Genotoxic carcinogenicity mutagenicity | 0 |
| Surechembl | 1 |
| Nonbiodegradable | 0 |
| Skin sensitization | 3 |
| Acute aquatic toxicity | 0 |
| Toxicophores | 1 |
| Qed | 1 |
| Synth | 0.386 |
| Fsp3 | 2.514 |
| Mce-18 | 0.19 |
| Natural product-likeness | 22 |
| Alarm nmr | -2.536 |
| Bms | 2 |
| Chelating | 0 |
| Pfizer | 0 |
| Gsk | Rejected |
| Goldentriangle | Rejected |