| General Information | |
|---|---|
| ZINC ID | ZINC000001647166 |
| Molecular Weight (Da) | 359 |
| SMILES | O=[N+]([O-])c1ccc2c(c1)c(OCc1ccccc1)nn2Cc1ccccc1 |
| Molecular Formula | C21N3O3 |
| Action | Agonist |
| Physicochemical Details | |
|---|---|
| Molar Refractivity | 104.523 |
| HBA | 2 |
| HBD | 0 |
| Rotatable Bonds | 6 |
| Heavy Atoms | 27 |
| LogP | 4.933 |
| Activity (Ki) in nM | 398.107 |
| Polar Surface Area (PSA) | 70.19 |
| 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 | 0 |
| Glucocorticoid receptor binding | + |
| Thyroid receptor binding | + |
| Androgen receptor binding | + |
| Plasma protein binding | 0.85113543 |
| Pharmacokinetic Properties (SwissADME) | |
|---|---|
| Number of aromatic heavy atoms | 21 |
| Fraction csp3 | 0.1 |
| Ilogp | 2.91 |
| Xlogp3 | 4.79 |
| Wlogp | 4.42 |
| Mlogp | 4.25 |
| Silicos-it log p | 2.1 |
| Consensus log p | 3.69 |
| Esol log s | -5.27 |
| Esol solubility (mg/ml) | 0.00195 |
| Esol solubility (mol/l) | 0.00000543 |
| Esol class | Moderately |
| Ali log s | -6.05 |
| Ali solubility (mg/ml) | 0.000319 |
| Ali solubility (mol/l) | 0.00000088 |
| Ali class | Poorly sol |
| Silicos-it logsw | -7 |
| Silicos-it solubility (mg/ml) | 0.0000357 |
| Silicos-it solubility (mol/l) | 9.93E-08 |
| Silicos-it class | Poorly soluble |
| Pgp substrate | |
| Log kp (cm/s) | -5.09 |
| Lipinski number of violations | 1 |
| 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 | 2 |
| Leadlikeness number of violations | 2 |
| Synthetic accessibility | 2.96 |
| Pharmacokinetic Properties (ADMETLab) | |
|---|---|
| Logs | -6.604 |
| Logd | 4.482 |
| Logp | 4.772 |
| F (20%) | 0.03 |
| F (30%) | 0.001 |
| Mdck | 9.15E-05 |
| Ppb | 0.9918 |
| Vdss | 0.728 |
| Fu | 0.0127 |
| Cyp1a2-inh | 0.921 |
| Cyp1a2-sub | 0.113 |
| Cyp2c19-inh | 0.965 |
| Cyp2c19-sub | 0.063 |
| Cl | 11.592 |
| T12 | 0.06 |
| H-ht | 0.092 |
| Dili | 0.93 |
| Roa | 0.055 |
| Fdamdd | 0.246 |
| Skinsen | 0.864 |
| Ec | 0.003 |
| Ei | 0.084 |
| Respiratory | 0.586 |
| Bcf | 2.244 |
| Igc50 | 4.816 |
| Lc50 | 6.215 |
| Lc50dm | 5.609 |
| Nr-ar | 0.32 |
| Nr-ar-lbd | 0.214 |
| Nr-ahr | 0.741 |
| Nr-aromatase | 0.601 |
| Nr-er | 0.77 |
| Nr-er-lbd | 0.378 |
| Nr-ppar-gamma | 0.021 |
| Sr-are | 0.597 |
| Sr-atad5 | 0.055 |
| Sr-hse | 0.147 |
| Sr-mmp | 0.859 |
| Sr-p53 | 0.599 |
| Vol | 367.906 |
| Dense | 0.976 |
| Flex | 0.261 |
| Nstereo | 0 |
| Nongenotoxic carcinogenicity | 0 |
| Ld50 oral | 0 |
| Genotoxic carcinogenicity mutagenicity | 5 |
| Surechembl | 0 |
| Nonbiodegradable | 2 |
| Skin sensitization | 1 |
| Acute aquatic toxicity | 0 |
| Toxicophores | 3 |
| Qed | 0.373 |
| Synth | 2.057 |
| Fsp3 | 0.095 |
| Mce-18 | 20 |
| Natural product-likeness | -1.388 |
| Alarm nmr | 1 |
| Bms | 0 |
| Chelating | 0 |
| Pfizer | 0 |
| Gsk | Rejected |
| Goldentriangle | Accepted |