| General Information | |
|---|---|
| ZINC ID | ZINC000072178968 |
| Molecular Weight (Da) | 457 |
| SMILES | CCCCOc1c(OC)c([N+](=O)[O-])cc2cc(C(=O)NCCc3ccc(F)cc3)c(=O)[nH]c12 |
| Molecular Formula | C23F1N3O6 |
| Action | Inverse Agonist |
| Physicochemical Details | |
|---|---|
| Molar Refractivity | 120.562 |
| HBA | 4 |
| HBD | 2 |
| Rotatable Bonds | 10 |
| Heavy Atoms | 33 |
| LogP | 4.222 |
| Activity (Ki) in nM | 1.413 |
| Polar Surface Area (PSA) | 123.56 |
| 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 | 0.95321989 |
| Pharmacokinetic Properties (SwissADME) | |
|---|---|
| Number of aromatic heavy atoms | 16 |
| Fraction csp3 | 0.3 |
| Ilogp | 2.91 |
| Xlogp3 | 4.45 |
| Wlogp | 4.16 |
| Mlogp | 2.19 |
| Silicos-it log p | 3.59 |
| Consensus log p | 3.46 |
| Esol log s | -5.11 |
| Esol solubility (mg/ml) | 3.53E-03 |
| Esol solubility (mol/l) | 7.72E-06 |
| Esol class | Moderately |
| Ali log s | -6.82 |
| Ali solubility (mg/ml) | 6.92E-05 |
| Ali solubility (mol/l) | 1.51E-07 |
| Ali class | Poorly sol |
| Silicos-it logsw | -7.93 |
| Silicos-it solubility (mg/ml) | 5.36E-06 |
| Silicos-it solubility (mol/l) | 1.17E-08 |
| Silicos-it class | Poorly soluble |
| Pgp substrate | |
| Log kp (cm/s) | -5.93 |
| Lipinski number of violations | 0 |
| Ghose number of violations | 0 |
| Veber number of violations | 1 |
| 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 | 3 |
| Synthetic accessibility | 3.41 |
| Pharmacokinetic Properties (ADMETLab) | |
|---|---|
| Logs | -4.587 |
| Logd | 3.502 |
| Logp | 3.829 |
| F (20%) | 0.002 |
| F (30%) | 0.001 |
| Mdck | 5.78E-05 |
| Ppb | 1.0005 |
| Vdss | 0.336 |
| Fu | 0.0068 |
| Cyp1a2-inh | 0.759 |
| Cyp1a2-sub | 0.438 |
| Cyp2c19-inh | 0.928 |
| Cyp2c19-sub | 0.081 |
| Cl | 4.43 |
| T12 | 0.206 |
| H-ht | 0.748 |
| Dili | 0.844 |
| Roa | 0.171 |
| Fdamdd | 0.883 |
| Skinsen | 0.385 |
| Ec | 0.003 |
| Ei | 0.01 |
| Respiratory | 0.277 |
| Bcf | 0.995 |
| Igc50 | 3.982 |
| Lc50 | 5.471 |
| Lc50dm | 6.369 |
| Nr-ar | 0.165 |
| Nr-ar-lbd | 0.032 |
| Nr-ahr | 0.793 |
| Nr-aromatase | 0.837 |
| Nr-er | 0.171 |
| Nr-er-lbd | 0.013 |
| Nr-ppar-gamma | 0.209 |
| Sr-are | 0.608 |
| Sr-atad5 | 0.089 |
| Sr-hse | 0.033 |
| Sr-mmp | 0.662 |
| Sr-p53 | 0.792 |
| Vol | 446.129 |
| Dense | 1.025 |
| Flex | 20 |
| Nstereo | 0.55 |
| Nongenotoxic carcinogenicity | 0 |
| Ld50 oral | 1 |
| Genotoxic carcinogenicity mutagenicity | 0 |
| Surechembl | 5 |
| Nonbiodegradable | 0 |
| Skin sensitization | 4 |
| Acute aquatic toxicity | 1 |
| Toxicophores | 1 |
| Qed | 3 |
| Synth | 0.272 |
| Fsp3 | 2.557 |
| Mce-18 | 0.304 |
| Natural product-likeness | 20 |
| Alarm nmr | -1.02 |
| Bms | 5 |
| Chelating | 0 |
| Pfizer | 1 |
| Gsk | Accepted |
| Goldentriangle | Rejected |