| General Information | |
|---|---|
| ZINC ID | ZINC000045320094 |
| Molecular Weight (Da) | 409 |
| SMILES | Cc1c[nH]c2c(Nc3cccc(Cl)c3)ncc(C(=O)NCc3ccc(F)cc3)c12 |
| Molecular Formula | C22Cl1F1N4O1 |
| Action | Agonist |
| Physicochemical Details | |
|---|---|
| Molar Refractivity | 111.231 |
| HBA | 2 |
| HBD | 3 |
| Rotatable Bonds | 5 |
| Heavy Atoms | 29 |
| LogP | 4.697 |
| Activity (Ki) in nM | 144.544 |
| Polar Surface Area (PSA) | 69.81 |
| 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 | 1.07622015 |
| Pharmacokinetic Properties (SwissADME) | |
|---|---|
| Number of aromatic heavy atoms | 21 |
| Fraction csp3 | 0.09 |
| Ilogp | 2.82 |
| Xlogp3 | 4.72 |
| Wlogp | 5.61 |
| Mlogp | 3.37 |
| Silicos-it log p | 5.33 |
| Consensus log p | 4.37 |
| Esol log s | -5.49 |
| Esol solubility (mg/ml) | 1.33E-03 |
| Esol solubility (mol/l) | 3.25E-06 |
| Esol class | Moderately |
| Ali log s | -5.92 |
| Ali solubility (mg/ml) | 4.97E-04 |
| Ali solubility (mol/l) | 1.22E-06 |
| Ali class | Moderately |
| Silicos-it logsw | -9.6 |
| Silicos-it solubility (mg/ml) | 1.03E-07 |
| Silicos-it solubility (mol/l) | 2.52E-10 |
| Silicos-it class | Poorly soluble |
| Pgp substrate | |
| Log kp (cm/s) | -5.44 |
| 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 | 3.01 |
| Pharmacokinetic Properties (ADMETLab) | |
|---|---|
| Logs | -5.001 |
| Logd | 3.992 |
| Logp | 5.084 |
| F (20%) | 0.002 |
| F (30%) | 0.861 |
| Mdck | 4.50E-06 |
| Ppb | 0.9994 |
| Vdss | 0.829 |
| Fu | 0.0068 |
| Cyp1a2-inh | 0.939 |
| Cyp1a2-sub | 0.508 |
| Cyp2c19-inh | 0.977 |
| Cyp2c19-sub | 0.06 |
| Cl | 4.798 |
| T12 | 0.271 |
| H-ht | 0.93 |
| Dili | 0.934 |
| Roa | 0.774 |
| Fdamdd | 0.976 |
| Skinsen | 0.404 |
| Ec | 0.003 |
| Ei | 0.012 |
| Respiratory | 0.937 |
| Bcf | 1.323 |
| Igc50 | 4.608 |
| Lc50 | 6.182 |
| Lc50dm | 6.369 |
| Nr-ar | 0.004 |
| Nr-ar-lbd | 0.002 |
| Nr-ahr | 0.982 |
| Nr-aromatase | 0.977 |
| Nr-er | 0.115 |
| Nr-er-lbd | 0.009 |
| Nr-ppar-gamma | 0.248 |
| Sr-are | 0.802 |
| Sr-atad5 | 0.01 |
| Sr-hse | 0.273 |
| Sr-mmp | 0.842 |
| Sr-p53 | 0.269 |
| Vol | 399.897 |
| Dense | 1.021 |
| Flex | 24 |
| Nstereo | 0.208 |
| Nongenotoxic carcinogenicity | 0 |
| Ld50 oral | 1 |
| Genotoxic carcinogenicity mutagenicity | 0 |
| Surechembl | 0 |
| Nonbiodegradable | 0 |
| Skin sensitization | 2 |
| Acute aquatic toxicity | 1 |
| Toxicophores | 1 |
| Qed | 2 |
| Synth | 0.447 |
| Fsp3 | 2.789 |
| Mce-18 | 0.091 |
| Natural product-likeness | 22 |
| Alarm nmr | -1.261 |
| Bms | 1 |
| Chelating | 0 |
| Pfizer | 1 |
| Gsk | Rejected |
| Goldentriangle | Rejected |