| General Information | |
|---|---|
| ZINC ID | ZINC000014975840 |
| Molecular Weight (Da) | 399 |
| SMILES | CC1(C)C(C(=O)c2cn(CCN3CCOCC3)c3cccc([N+](=O)[O-])c23)C1(C)C |
| Molecular Formula | C22N3O4 |
| Action | Agonist |
| Physicochemical Details | |
|---|---|
| Molar Refractivity | 110.19 |
| HBA | 2 |
| HBD | 0 |
| Rotatable Bonds | 6 |
| Heavy Atoms | 29 |
| LogP | 3.236 |
| Activity (Ki) in nM | 295.121 |
| Polar Surface Area (PSA) | 77.61 |
| 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 | 0.85070097 |
| Pharmacokinetic Properties (SwissADME) | |
|---|---|
| Number of aromatic heavy atoms | 9 |
| Fraction csp3 | 0.59 |
| Ilogp | 3.46 |
| Xlogp3 | 3.23 |
| Wlogp | 3.37 |
| Mlogp | 1.48 |
| Silicos-it log p | 2.01 |
| Consensus log p | 2.71 |
| Esol log s | -4.19 |
| Esol solubility (mg/ml) | 2.61E-02 |
| Esol solubility (mol/l) | 6.53E-05 |
| Esol class | Moderately |
| Ali log s | -4.59 |
| Ali solubility (mg/ml) | 1.03E-02 |
| Ali solubility (mol/l) | 2.58E-05 |
| Ali class | Moderately |
| Silicos-it logsw | -4.83 |
| Silicos-it solubility (mg/ml) | 5.91E-03 |
| Silicos-it solubility (mol/l) | 1.48E-05 |
| Silicos-it class | Moderately soluble |
| Pgp substrate | |
| Log kp (cm/s) | -6.44 |
| Lipinski number of violations | 0 |
| Ghose number of violations | 0 |
| 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 | 1 |
| Synthetic accessibility | 3.35 |
| Pharmacokinetic Properties (ADMETLab) | |
|---|---|
| Logs | -5.144 |
| Logd | 3.74 |
| Logp | 4.087 |
| F (20%) | 0.027 |
| F (30%) | 0.005 |
| Mdck | 0.00010931 |
| Ppb | 0.8234 |
| Vdss | 2.507 |
| Fu | 0.1726 |
| Cyp1a2-inh | 0.13 |
| Cyp1a2-sub | 0.204 |
| Cyp2c19-inh | 0.878 |
| Cyp2c19-sub | 0.828 |
| Cl | 5.615 |
| T12 | 0.043 |
| H-ht | 0.239 |
| Dili | 0.629 |
| Roa | 0.619 |
| Fdamdd | 0.194 |
| Skinsen | 0.408 |
| Ec | 0.003 |
| Ei | 0.013 |
| Respiratory | 0.741 |
| Bcf | 1.264 |
| Igc50 | 4.176 |
| Lc50 | 6.012 |
| Lc50dm | 5.666 |
| Nr-ar | 0.016 |
| Nr-ar-lbd | 0.01 |
| Nr-ahr | 0.159 |
| Nr-aromatase | 0.261 |
| Nr-er | 0.164 |
| Nr-er-lbd | 0.567 |
| Nr-ppar-gamma | 0.085 |
| Sr-are | 0.463 |
| Sr-atad5 | 0.012 |
| Sr-hse | 0.024 |
| Sr-mmp | 0.425 |
| Sr-p53 | 0.032 |
| Vol | 407.175 |
| Dense | 0.98 |
| Flex | 21 |
| Nstereo | 0.286 |
| Nongenotoxic carcinogenicity | 0 |
| Ld50 oral | 0 |
| Genotoxic carcinogenicity mutagenicity | 0 |
| Surechembl | 5 |
| Nonbiodegradable | 0 |
| Skin sensitization | 3 |
| Acute aquatic toxicity | 1 |
| Toxicophores | 0 |
| Qed | 5 |
| Synth | 0.42 |
| Fsp3 | 2.827 |
| Mce-18 | 0.591 |
| Natural product-likeness | 64.8 |
| Alarm nmr | -1.032 |
| Bms | 1 |
| Chelating | 0 |
| Pfizer | 1 |
| Gsk | Accepted |
| Goldentriangle | Rejected |