| General Information | |
|---|---|
| ZINC ID | ZINC000103263944 |
| Molecular Weight (Da) | 460 |
| SMILES | O=[N+]([O-])c1ccc2c(c1)c(OCc1cccc3ccccc13)nn2Cc1cccc2ccccc12 |
| Molecular Formula | C29N3O3 |
| Action | Agonist |
| Physicochemical Details | |
|---|---|
| Molar Refractivity | 137.423 |
| HBA | 2 |
| HBD | 0 |
| Rotatable Bonds | 6 |
| Heavy Atoms | 35 |
| LogP | 6.75 |
| Activity (Ki) in nM | 239.883 |
| 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 | 1.01313877 |
| Pharmacokinetic Properties (SwissADME) | |
|---|---|
| Number of aromatic heavy atoms | 29 |
| Fraction csp3 | 0.07 |
| Ilogp | 2.99 |
| Xlogp3 | 7.29 |
| Wlogp | 6.73 |
| Mlogp | 5.57 |
| Silicos-it log p | 4.13 |
| Consensus log p | 5.34 |
| Esol log s | -7.5 |
| Esol solubility (mg/ml) | 0.0000146 |
| Esol solubility (mol/l) | 3.17E-08 |
| Esol class | Poorly sol |
| Ali log s | -8.65 |
| Ali solubility (mg/ml) | 0.00000104 |
| Ali solubility (mol/l) | 2.26E-09 |
| Ali class | Poorly sol |
| Silicos-it logsw | -10.27 |
| Silicos-it solubility (mg/ml) | 2.49E-08 |
| Silicos-it solubility (mol/l) | 5.42E-11 |
| Silicos-it class | Insoluble |
| Pgp substrate | |
| Log kp (cm/s) | -3.93 |
| Lipinski number of violations | 1 |
| Ghose number of violations | 2 |
| Veber number of violations | 0 |
| Egan number of violations | 1 |
| 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 | 3.41 |
| Pharmacokinetic Properties (ADMETLab) | |
|---|---|
| Logs | -7.91 |
| Logd | 5.134 |
| Logp | 6.563 |
| F (20%) | 0.38 |
| F (30%) | 0.004 |
| Mdck | 3.27E-05 |
| Ppb | 1.0087 |
| Vdss | 0.621 |
| Fu | 0.0034 |
| Cyp1a2-inh | 0.754 |
| Cyp1a2-sub | 0.165 |
| Cyp2c19-inh | 0.831 |
| Cyp2c19-sub | 0.056 |
| Cl | 9.259 |
| T12 | 0.019 |
| H-ht | 0.044 |
| Dili | 0.949 |
| Roa | 0.115 |
| Fdamdd | 0.384 |
| Skinsen | 0.934 |
| Ec | 0.003 |
| Ei | 0.67 |
| Respiratory | 0.364 |
| Bcf | 2.374 |
| Igc50 | 5.336 |
| Lc50 | 6.923 |
| Lc50dm | 6.708 |
| Nr-ar | 0.485 |
| Nr-ar-lbd | 0.531 |
| Nr-ahr | 0.649 |
| Nr-aromatase | 0.859 |
| Nr-er | 0.648 |
| Nr-er-lbd | 0.744 |
| Nr-ppar-gamma | 0.329 |
| Sr-are | 0.918 |
| Sr-atad5 | 0.074 |
| Sr-hse | 0.272 |
| Sr-mmp | 0.91 |
| Sr-p53 | 0.866 |
| Vol | 478.615 |
| Dense | 0.959 |
| Flex | 0.182 |
| Nstereo | 0 |
| Nongenotoxic carcinogenicity | 1 |
| Ld50 oral | 0 |
| Genotoxic carcinogenicity mutagenicity | 9 |
| Surechembl | 0 |
| Nonbiodegradable | 2 |
| Skin sensitization | 1 |
| Acute aquatic toxicity | 0 |
| Toxicophores | 3 |
| Qed | 0.201 |
| Synth | 2.37 |
| Fsp3 | 0.069 |
| Mce-18 | 30 |
| Natural product-likeness | -1.18 |
| Alarm nmr | 1 |
| Bms | 0 |
| Chelating | 0 |
| Pfizer | 0 |
| Gsk | Rejected |
| Goldentriangle | Rejected |