| General Information | |
|---|---|
| ZINC ID | ZINC000072105947 |
| Molecular Weight (Da) | 438 |
| SMILES | CCCCCn1cc(C(=O)NC23CC4CC(CC(C4)C2)C3)c(=O)c2cccc([N+](=O)[O-])c21 |
| Molecular Formula | C25N3O4 |
| Action | Agonist |
| Physicochemical Details | |
|---|---|
| Molar Refractivity | 120.196 |
| HBA | 2 |
| HBD | 1 |
| Rotatable Bonds | 7 |
| Heavy Atoms | 32 |
| LogP | 5.147 |
| Activity (Ki) in nM | 1 |
| Polar Surface Area (PSA) | 94.24 |
| 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 | 0.88517904 |
| Pharmacokinetic Properties (SwissADME) | |
|---|---|
| Number of aromatic heavy atoms | 10 |
| Fraction csp3 | 0.6 |
| Ilogp | 2.98 |
| Xlogp3 | 5.48 |
| Wlogp | 4.8 |
| Mlogp | 2.67 |
| Silicos-it log p | 2.73 |
| Consensus log p | 3.73 |
| Esol log s | -5.71 |
| Esol solubility (mg/ml) | 0.000856 |
| Esol solubility (mol/l) | 0.00000196 |
| Esol class | Moderately |
| Ali log s | -7.27 |
| Ali solubility (mg/ml) | 0.0000233 |
| Ali solubility (mol/l) | 5.33E-08 |
| Ali class | Poorly sol |
| Silicos-it logsw | -6.12 |
| Silicos-it solubility (mg/ml) | 0.00033 |
| Silicos-it solubility (mol/l) | 0.00000075 |
| Silicos-it class | Poorly soluble |
| Pgp substrate | |
| Log kp (cm/s) | -5.08 |
| Lipinski number of violations | 0 |
| 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 | 3 |
| Synthetic accessibility | 5.47 |
| Pharmacokinetic Properties (ADMETLab) | |
|---|---|
| Logs | -6.444 |
| Logd | 4.352 |
| Logp | 5.049 |
| F (20%) | 0.001 |
| F (30%) | 0.003 |
| Mdck | 9.71E-05 |
| Ppb | 0.9341 |
| Vdss | 0.855 |
| Fu | 0.0221 |
| Cyp1a2-inh | 0.17 |
| Cyp1a2-sub | 0.134 |
| Cyp2c19-inh | 0.771 |
| Cyp2c19-sub | 0.07 |
| Cl | 1.796 |
| T12 | 0.012 |
| H-ht | 0.386 |
| Dili | 0.301 |
| Roa | 0.216 |
| Fdamdd | 0.58 |
| Skinsen | 0.138 |
| Ec | 0.003 |
| Ei | 0.021 |
| Respiratory | 0.727 |
| Bcf | 1.765 |
| Igc50 | 4.934 |
| Lc50 | 5.999 |
| Lc50dm | 6.357 |
| Nr-ar | 0.022 |
| Nr-ar-lbd | 0.004 |
| Nr-ahr | 0.577 |
| Nr-aromatase | 0.138 |
| Nr-er | 0.316 |
| Nr-er-lbd | 0.023 |
| Nr-ppar-gamma | 0.053 |
| Sr-are | 0.649 |
| Sr-atad5 | 0.009 |
| Sr-hse | 0.861 |
| Sr-mmp | 0.848 |
| Sr-p53 | 0.715 |
| Vol | 447.87 |
| Dense | 0.976 |
| Flex | 0.308 |
| Nstereo | 0 |
| Nongenotoxic carcinogenicity | 0 |
| Ld50 oral | 0 |
| Genotoxic carcinogenicity mutagenicity | 5 |
| Surechembl | 0 |
| Nonbiodegradable | 3 |
| Skin sensitization | 0 |
| Acute aquatic toxicity | 0 |
| Toxicophores | 4 |
| Qed | 0.382 |
| Synth | 3.809 |
| Fsp3 | 0.6 |
| Mce-18 | 72.5 |
| Natural product-likeness | -0.976 |
| Alarm nmr | 2 |
| Bms | 0 |
| Chelating | 0 |
| Pfizer | 0 |
| Gsk | Rejected |
| Goldentriangle | Accepted |