| General Information | |
|---|---|
| ZINC ID | ZINC000040395751 |
| Molecular Weight (Da) | 459 |
| SMILES | CCOc1ccc(Cc2nc3cc(C(=O)N(CC)CC)ccc3n2Cc2cc[n+]([O-])cc2)cc1 |
| Molecular Formula | C27N4O3 |
| Action | Agonist |
| Physicochemical Details | |
|---|---|
| Molar Refractivity | 129.509 |
| HBA | 3 |
| HBD | 0 |
| Rotatable Bonds | 9 |
| Heavy Atoms | 34 |
| LogP | 1.653 |
| Activity (Ki) in nM | 588.844 |
| Polar Surface Area (PSA) | 74.3 |
| 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 | 0.94141566 |
| Pharmacokinetic Properties (SwissADME) | |
|---|---|
| Number of aromatic heavy atoms | 21 |
| Fraction csp3 | 0.3 |
| Ilogp | 3.25 |
| Xlogp3 | 3.46 |
| Wlogp | 4.19 |
| Mlogp | 3.29 |
| Silicos-it log p | 3.76 |
| Consensus log p | 3.59 |
| Esol log s | -4.66 |
| Esol solubility (mg/ml) | 1.00E-02 |
| Esol solubility (mol/l) | 2.19E-05 |
| Esol class | Moderately |
| Ali log s | -4.67 |
| Ali solubility (mg/ml) | 9.78E-03 |
| Ali solubility (mol/l) | 2.13E-05 |
| Ali class | Moderately |
| Silicos-it logsw | -7.43 |
| Silicos-it solubility (mg/ml) | 1.72E-05 |
| Silicos-it solubility (mol/l) | 3.74E-08 |
| Silicos-it class | Poorly soluble |
| Pgp substrate | |
| Log kp (cm/s) | -6.64 |
| Lipinski number of violations | 0 |
| Ghose number of violations | 1 |
| 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 | 3.39 |
| Pharmacokinetic Properties (ADMETLab) | |
|---|---|
| Logs | -3.582 |
| Logd | 2.443 |
| Logp | 2.068 |
| F (20%) | 0.003 |
| F (30%) | 0.014 |
| Mdck | 3.44E-05 |
| Ppb | 0.8343 |
| Vdss | 0.953 |
| Fu | 0.0857 |
| Cyp1a2-inh | 0.419 |
| Cyp1a2-sub | 0.524 |
| Cyp2c19-inh | 0.773 |
| Cyp2c19-sub | 0.088 |
| Cl | 8.173 |
| T12 | 0.621 |
| H-ht | 0.267 |
| Dili | 0.886 |
| Roa | 0.092 |
| Fdamdd | 0.817 |
| Skinsen | 0.046 |
| Ec | 0.003 |
| Ei | 0.009 |
| Respiratory | 0.63 |
| Bcf | 2.008 |
| Igc50 | 4.379 |
| Lc50 | 5.339 |
| Lc50dm | 6.358 |
| Nr-ar | 0.003 |
| Nr-ar-lbd | 0.056 |
| Nr-ahr | 0.578 |
| Nr-aromatase | 0.246 |
| Nr-er | 0.089 |
| Nr-er-lbd | 0.011 |
| Nr-ppar-gamma | 0.04 |
| Sr-are | 0.636 |
| Sr-atad5 | 0.037 |
| Sr-hse | 0.106 |
| Sr-mmp | 0.449 |
| Sr-p53 | 0.277 |
| Vol | 482.679 |
| Dense | 0.949 |
| Flex | 23 |
| Nstereo | 0.435 |
| Nongenotoxic carcinogenicity | 0 |
| Ld50 oral | 0 |
| Genotoxic carcinogenicity mutagenicity | 0 |
| Surechembl | 0 |
| Nonbiodegradable | 0 |
| Skin sensitization | 2 |
| Acute aquatic toxicity | 1 |
| Toxicophores | 0 |
| Qed | 2 |
| Synth | 0.278 |
| Fsp3 | 2.57 |
| Mce-18 | 0.296 |
| Natural product-likeness | 23 |
| Alarm nmr | -1.787 |
| Bms | 1 |
| Chelating | 0 |
| Pfizer | 1 |
| Gsk | Accepted |
| Goldentriangle | Rejected |