| General Information | |
|---|---|
| ZINC ID | GAT211 |
| Molecular Weight (Da) | 342 |
| SMILES | [O-][N+](=O)CC(c1c([nH]c2c1cccc2)c1ccccc1)c1ccccc1 |
| Molecular Formula | C22H20N2O2 |
| Action | Agonist |
| Physicochemical Details | |
|---|---|
| Molar Refractivity | 106.1 |
| HBA | 4 |
| HBD | 1 |
| Rotatable Bonds | 5 |
| Heavy Atoms | 26 |
| LogP | 4.1 |
| Activity (Ki) in nM | 0 |
| Polar Surface Area (PSA) | 61.61 |
| 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 | 1.00347662 |
| Pharmacokinetic Properties (SwissADME) | |
|---|---|
| Number of aromatic heavy atoms | 21 |
| Fraction csp3 | 0.09 |
| Ilogp | 2.24 |
| Xlogp3 | 5.22 |
| Wlogp | 5.24 |
| Mlogp | 4.09 |
| Silicos-it log p | 3.88 |
| Consensus log p | 4.14 |
| Esol log s | -5.52 |
| Esol solubility (mg/ml) | 0.00104 |
| Esol solubility (mol/l) | 0.00000303 |
| Esol class | Moderately |
| Ali log s | -6.26 |
| Ali solubility (mg/ml) | 0.000187 |
| Ali solubility (mol/l) | 0.00000054 |
| Ali class | Poorly sol |
| Silicos-it logsw | -8.12 |
| Silicos-it solubility (mg/ml) | 0.00000262 |
| Silicos-it solubility (mol/l) | 7.66E-09 |
| Silicos-it class | Poorly soluble |
| Pgp substrate | |
| Log kp (cm/s) | -4.68 |
| Lipinski number of violations | 0 |
| Ghose number of violations | 0 |
| Veber number of violations | 0 |
| Egan number of violations | 0 |
| Muegge number of violations | 1 |
| Bioavailability score | 0.55 |
| Pains number of alerts | 0 |
| Brenk number of alerts | 2 |
| Leadlikeness number of violations | 1 |
| Synthetic accessibility | 3.44 |
| Pharmacokinetic Properties (ADMETLab) | |
|---|---|
| Logs | -5.485 |
| Logd | 4.446 |
| Logp | 4.767 |
| F (20%) | 0.962 |
| F (30%) | 0.051 |
| Mdck | - |
| Ppb | 99.62% |
| Vdss | 0.716 |
| Fu | 1.11% |
| Cyp1a2-inh | 0.878 |
| Cyp1a2-sub | 0.632 |
| Cyp2c19-inh | 0.921 |
| Cyp2c19-sub | 0.122 |
| Cl | 3.079 |
| T12 | 0.115 |
| H-ht | 0.126 |
| Dili | 0.46 |
| Roa | 0.282 |
| Fdamdd | 0.936 |
| Skinsen | 0.66 |
| Ec | 0.003 |
| Ei | 0.289 |
| Respiratory | 0.942 |
| Bcf | 2.68 |
| Igc50 | 5.081 |
| Lc50 | 6.717 |
| Lc50dm | 6.316 |
| Nr-ar | 0.006 |
| Nr-ar-lbd | 0.067 |
| Nr-ahr | 0.852 |
| Nr-aromatase | 0.863 |
| Nr-er | 0.751 |
| Nr-er-lbd | 0.078 |
| Nr-ppar-gamma | 0.815 |
| Sr-are | 0.568 |
| Sr-atad5 | 0.235 |
| Sr-hse | 0.665 |
| Sr-mmp | 0.884 |
| Sr-p53 | 0.635 |
| Vol | 365.415 |
| Dense | 0.936 |
| Flex | 0.217 |
| Nstereo | 1 |
| Nongenotoxic carcinogenicity | 0 |
| Ld50 oral | 0 |
| Genotoxic carcinogenicity mutagenicity | 0 |
| Surechembl | 0 |
| Nonbiodegradable | 1 |
| Skin sensitization | 0 |
| Acute aquatic toxicity | - |
| Toxicophores | 3 |
| Qed | 0.398 |
| Synth | 2.639 |
| Fsp3 | 0.091 |
| Mce-18 | 40 |
| Natural product-likeness | -0.401 |
| Alarm nmr | 1 |
| Bms | 0 |
| Chelating | 0 |
| Pfizer | - |
| Gsk | Rejected |
| Goldentriangle | Accepted |