| General Information | |
|---|---|
| ZINC ID | ZINC000013672844 |
| Molecular Weight (Da) | 428 |
| SMILES | CN1CCCC[C@@H]1Cn1cc(C(=O)c2ccc([N+](=O)[O-])c3ccccc23)c2ccccc21 |
| Molecular Formula | C26N3O3 |
| Action | Agonist |
| Physicochemical Details | |
|---|---|
| Molar Refractivity | 124.103 |
| HBA | 1 |
| HBD | 0 |
| Rotatable Bonds | 5 |
| Heavy Atoms | 32 |
| LogP | 5.393 |
| Activity (Ki) in nM | 12.3027 |
| Polar Surface Area (PSA) | 68.38 |
| 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 | 0.781 |
| Pharmacokinetic Properties (SwissADME) | |
|---|---|
| Number of aromatic heavy atoms | 19 |
| Fraction csp3 | 0.27 |
| Ilogp | 3.56 |
| Xlogp3 | 5.3 |
| Wlogp | 5.04 |
| Mlogp | 2.71 |
| Silicos-it log p | 2.78 |
| Consensus log p | 3.88 |
| Esol log s | -5.94 |
| Esol solubility (mg/ml) | 0.000492 |
| Esol solubility (mol/l) | 0.00000115 |
| Esol class | Moderately |
| Ali log s | -6.54 |
| Ali solubility (mg/ml) | 0.000122 |
| Ali solubility (mol/l) | 0.00000028 |
| Ali class | Poorly sol |
| Silicos-it logsw | -7.16 |
| Silicos-it solubility (mg/ml) | 0.0000294 |
| Silicos-it solubility (mol/l) | 6.89E-08 |
| Silicos-it class | Poorly soluble |
| Pgp substrate | |
| Log kp (cm/s) | -5.14 |
| Lipinski number of violations | 0 |
| Ghose number of violations | 1 |
| 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 | 3.54 |
| Pharmacokinetic Properties (ADMETLab) | |
|---|---|
| Logs | -7.054 |
| Logd | 4.318 |
| Logp | 5.373 |
| F (20%) | 0.006 |
| F (30%) | 0.005 |
| Mdck | - |
| Ppb | 97.12% |
| Vdss | 1.645 |
| Fu | 0.86% |
| Cyp1a2-inh | 0.639 |
| Cyp1a2-sub | 0.944 |
| Cyp2c19-inh | 0.801 |
| Cyp2c19-sub | 0.421 |
| Cl | 4.517 |
| T12 | 0.012 |
| H-ht | 0.822 |
| Dili | 0.943 |
| Roa | 0.342 |
| Fdamdd | 0.236 |
| Skinsen | 0.765 |
| Ec | 0.003 |
| Ei | 0.023 |
| Respiratory | 0.376 |
| Bcf | 1.526 |
| Igc50 | 5.257 |
| Lc50 | 6.04 |
| Lc50dm | 6.609 |
| Nr-ar | 0.579 |
| Nr-ar-lbd | 0.009 |
| Nr-ahr | 0.898 |
| Nr-aromatase | 0.546 |
| Nr-er | 0.262 |
| Nr-er-lbd | 0.011 |
| Nr-ppar-gamma | 0.006 |
| Sr-are | 0.363 |
| Sr-atad5 | 0.007 |
| Sr-hse | 0.011 |
| Sr-mmp | 0.817 |
| Sr-p53 | 0.744 |
| Vol | 445.83 |
| Dense | 0.958 |
| Flex | 0.172 |
| Nstereo | 1 |
| Nongenotoxic carcinogenicity | 1 |
| Ld50 oral | 0 |
| Genotoxic carcinogenicity mutagenicity | 9 |
| Surechembl | 0 |
| Nonbiodegradable | 2 |
| Skin sensitization | 1 |
| Acute aquatic toxicity | - |
| Toxicophores | 5 |
| Qed | 0.242 |
| Synth | 2.921 |
| Fsp3 | 0.269 |
| Mce-18 | 89.182 |
| Natural product-likeness | -0.805 |
| Alarm nmr | 2 |
| Bms | 0 |
| Chelating | 0 |
| Pfizer | - |
| Gsk | Rejected |
| Goldentriangle | Accepted |