| General Information | |
|---|---|
| ZINC ID | ZINC000045319405 |
| Molecular Weight (Da) | 399 |
| SMILES | Cc1c[nH]c2/c(=N/c3cccc(Cl)c3)[nH]cc(C(=O)NCC3CCOCC3)c12 |
| Molecular Formula | C21Cl1N4O2 |
| Action | Agonist |
| Physicochemical Details | |
|---|---|
| Molar Refractivity | 111.024 |
| HBA | 2 |
| HBD | 3 |
| Rotatable Bonds | 4 |
| Heavy Atoms | 28 |
| LogP | 2.769 |
| Activity (Ki) in nM | 263.027 |
| Polar Surface Area (PSA) | 82.27 |
| 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 | 0.88067233 |
| Pharmacokinetic Properties (SwissADME) | |
|---|---|
| Number of aromatic heavy atoms | 15 |
| Fraction csp3 | 0.33 |
| Ilogp | 3.25 |
| Xlogp3 | 2.88 |
| Wlogp | 3.85 |
| Mlogp | 2.52 |
| Silicos-it log p | 5.48 |
| Consensus log p | 3.6 |
| Esol log s | -4.19 |
| Esol solubility (mg/ml) | 2.55E-02 |
| Esol solubility (mol/l) | 6.40E-05 |
| Esol class | Moderately |
| Ali log s | -4.27 |
| Ali solubility (mg/ml) | 2.15E-02 |
| Ali solubility (mol/l) | 5.40E-05 |
| Ali class | Moderately |
| Silicos-it logsw | -7.71 |
| Silicos-it solubility (mg/ml) | 7.80E-06 |
| Silicos-it solubility (mol/l) | 1.95E-08 |
| Silicos-it class | Poorly soluble |
| Pgp substrate | |
| Log kp (cm/s) | -6.69 |
| Lipinski number of violations | 0 |
| Ghose number of violations | 0 |
| 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 | 1 |
| Synthetic accessibility | 3.39 |
| Pharmacokinetic Properties (ADMETLab) | |
|---|---|
| Logs | -4.816 |
| Logd | 3.61 |
| Logp | 4.334 |
| F (20%) | 0.003 |
| F (30%) | 0.729 |
| Mdck | 5.26E-06 |
| Ppb | 0.9848 |
| Vdss | 0.919 |
| Fu | 0.0244 |
| Cyp1a2-inh | 0.846 |
| Cyp1a2-sub | 0.47 |
| Cyp2c19-inh | 0.967 |
| Cyp2c19-sub | 0.059 |
| Cl | 5.409 |
| T12 | 0.517 |
| H-ht | 0.927 |
| Dili | 0.641 |
| Roa | 0.652 |
| Fdamdd | 0.945 |
| Skinsen | 0.705 |
| Ec | 0.003 |
| Ei | 0.03 |
| Respiratory | 0.405 |
| Bcf | 1.03 |
| Igc50 | 4.076 |
| Lc50 | 5.481 |
| Lc50dm | 6.013 |
| Nr-ar | 0.001 |
| Nr-ar-lbd | 0.002 |
| Nr-ahr | 0.981 |
| Nr-aromatase | 0.973 |
| Nr-er | 0.113 |
| Nr-er-lbd | 0.011 |
| Nr-ppar-gamma | 0.124 |
| Sr-are | 0.833 |
| Sr-atad5 | 0.011 |
| Sr-hse | 0.652 |
| Sr-mmp | 0.801 |
| Sr-p53 | 0.549 |
| Vol | 393.233 |
| Dense | 1.013 |
| Flex | 24 |
| Nstereo | 0.208 |
| Nongenotoxic carcinogenicity | 0 |
| Ld50 oral | 1 |
| Genotoxic carcinogenicity mutagenicity | 0 |
| Surechembl | 0 |
| Nonbiodegradable | 0 |
| Skin sensitization | 3 |
| Acute aquatic toxicity | 0 |
| Toxicophores | 1 |
| Qed | 2 |
| Synth | 0.623 |
| Fsp3 | 3.05 |
| Mce-18 | 0.333 |
| Natural product-likeness | 49.5 |
| Alarm nmr | -0.883 |
| Bms | 1 |
| Chelating | 0 |
| Pfizer | 0 |
| Gsk | Accepted |
| Goldentriangle | Rejected |