| General Information | |
|---|---|
| ZINC ID | ZINC000103263952 |
| Molecular Weight (Da) | 409 |
| SMILES | O=[N+]([O-])c1ccc2c(c1)c(OCc1ccc3ccccc3c1)nn2Cc1ccccc1 |
| Molecular Formula | C25N3O3 |
| Action | Agonist |
| Physicochemical Details | |
|---|---|
| Molar Refractivity | 120.973 |
| HBA | 2 |
| HBD | 0 |
| Rotatable Bonds | 6 |
| Heavy Atoms | 31 |
| LogP | 5.841 |
| 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 | |
| Glucocorticoid receptor binding | + |
| Thyroid receptor binding | + |
| Androgen receptor binding | + |
| Plasma protein binding | 1.01740396 |
| Pharmacokinetic Properties (SwissADME) | |
|---|---|
| Number of aromatic heavy atoms | 25 |
| Fraction csp3 | 0.08 |
| Ilogp | 3.31 |
| Xlogp3 | 6.04 |
| Wlogp | 5.57 |
| Mlogp | 4.93 |
| Silicos-it log p | 3.12 |
| Consensus log p | 4.6 |
| Esol log s | -6.38 |
| Esol solubility (mg/ml) | 1.69E-04 |
| Esol solubility (mol/l) | 4.13E-07 |
| Esol class | Poorly sol |
| Ali log s | -7.35 |
| Ali solubility (mg/ml) | 1.83E-05 |
| Ali solubility (mol/l) | 4.48E-08 |
| Ali class | Poorly sol |
| Silicos-it logsw | -8.64 |
| Silicos-it solubility (mg/ml) | 9.42E-07 |
| Silicos-it solubility (mol/l) | 2.30E-09 |
| Silicos-it class | Poorly soluble |
| Pgp substrate | |
| Log kp (cm/s) | -4.51 |
| Lipinski number of violations | 1 |
| 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 | 2 |
| Synthetic accessibility | 3.18 |
| Pharmacokinetic Properties (ADMETLab) | |
|---|---|
| Logs | -7.508 |
| Logd | 4.796 |
| Logp | 5.784 |
| F (20%) | 0.073 |
| F (30%) | 0.001 |
| Mdck | 4.31E-05 |
| Ppb | 1.0041 |
| Vdss | 0.591 |
| Fu | 0.009 |
| Cyp1a2-inh | 0.73 |
| Cyp1a2-sub | 0.126 |
| Cyp2c19-inh | 0.867 |
| Cyp2c19-sub | 0.058 |
| Cl | 10.299 |
| T12 | 0.042 |
| H-ht | 0.074 |
| Dili | 0.945 |
| Roa | 0.09 |
| Fdamdd | 0.71 |
| Skinsen | 0.928 |
| Ec | 0.003 |
| Ei | 0.076 |
| Respiratory | 0.632 |
| Bcf | 2.885 |
| Igc50 | 5.17 |
| Lc50 | 6.665 |
| Lc50dm | 6.351 |
| Nr-ar | 0.565 |
| Nr-ar-lbd | 0.23 |
| Nr-ahr | 0.643 |
| Nr-aromatase | 0.841 |
| Nr-er | 0.693 |
| Nr-er-lbd | 0.462 |
| Nr-ppar-gamma | 0.084 |
| Sr-are | 0.824 |
| Sr-atad5 | 0.065 |
| Sr-hse | 0.153 |
| Sr-mmp | 0.905 |
| Sr-p53 | 0.802 |
| Vol | 423.261 |
| Dense | 0.967 |
| Flex | 28 |
| Nstereo | 0.214 |
| Nongenotoxic carcinogenicity | 0 |
| Ld50 oral | 1 |
| Genotoxic carcinogenicity mutagenicity | 0 |
| Surechembl | 9 |
| Nonbiodegradable | 0 |
| Skin sensitization | 2 |
| Acute aquatic toxicity | 1 |
| Toxicophores | 0 |
| Qed | 3 |
| Synth | 0.265 |
| Fsp3 | 2.213 |
| Mce-18 | 0.08 |
| Natural product-likeness | 25 |
| Alarm nmr | -1.246 |
| Bms | 1 |
| Chelating | 0 |
| Pfizer | 1 |
| Gsk | Rejected |
| Goldentriangle | Rejected |