| General Information | |
|---|---|
| ZINC ID | ZINC000040918100 |
| Molecular Weight (Da) | 451 |
| SMILES | O=C(NCCC(c1ccccc1)c1ccccc1)[C@@H](c1ccccc1)c1ccc([N+](=O)[O-])cc1 |
| Molecular Formula | C29N2O3 |
| Action | Inverse Agonist |
| Physicochemical Details | |
|---|---|
| Molar Refractivity | 134.691 |
| HBA | 1 |
| HBD | 1 |
| Rotatable Bonds | 9 |
| Heavy Atoms | 34 |
| LogP | 6.107 |
| Activity (Ki) in nM | 562.341 |
| Polar Surface Area (PSA) | 72.24 |
| 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 | - |
| Glucocorticoid receptor binding | + |
| Thyroid receptor binding | + |
| Androgen receptor binding | + |
| Plasma protein binding | 1.02317571 |
| Pharmacokinetic Properties (SwissADME) | |
|---|---|
| Number of aromatic heavy atoms | 24 |
| Fraction csp3 | 0.14 |
| Ilogp | 3.66 |
| Xlogp3 | 6.43 |
| Wlogp | 6.07 |
| Mlogp | 4.54 |
| Silicos-it log p | 4.57 |
| Consensus log p | 5.05 |
| Esol log s | -6.55 |
| Esol solubility (mg/ml) | 0.000128 |
| Esol solubility (mol/l) | 0.00000028 |
| Esol class | Poorly sol |
| Ali log s | -7.8 |
| Ali solubility (mg/ml) | 0.00000719 |
| Ali solubility (mol/l) | 0.00000001 |
| Ali class | Poorly sol |
| Silicos-it logsw | -10.11 |
| Silicos-it solubility (mg/ml) | 3.51E-08 |
| Silicos-it solubility (mol/l) | 7.78E-11 |
| Silicos-it class | Insoluble |
| Pgp substrate | |
| Log kp (cm/s) | -4.48 |
| Lipinski number of violations | 1 |
| Ghose number of violations | 2 |
| Veber number of violations | 0 |
| Egan number of violations | 1 |
| 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 | 3.4 |
| Pharmacokinetic Properties (ADMETLab) | |
|---|---|
| Logs | -5.038 |
| Logd | 4.783 |
| Logp | 5.997 |
| F (20%) | 0.868 |
| F (30%) | 0.003 |
| Mdck | - |
| Ppb | 99.37% |
| Vdss | 1.025 |
| Fu | 0.54% |
| Cyp1a2-inh | 0.065 |
| Cyp1a2-sub | 0.467 |
| Cyp2c19-inh | 0.905 |
| Cyp2c19-sub | 0.796 |
| Cl | 2.759 |
| T12 | 0.017 |
| H-ht | 0.789 |
| Dili | 0.464 |
| Roa | 0.212 |
| Fdamdd | 0.849 |
| Skinsen | 0.139 |
| Ec | 0.003 |
| Ei | 0.01 |
| Respiratory | 0.548 |
| Bcf | 2.554 |
| Igc50 | 4.9 |
| Lc50 | 6.3 |
| Lc50dm | 6.894 |
| Nr-ar | 0.016 |
| Nr-ar-lbd | 0.047 |
| Nr-ahr | 0.105 |
| Nr-aromatase | 0.258 |
| Nr-er | 0.557 |
| Nr-er-lbd | 0.295 |
| Nr-ppar-gamma | 0.951 |
| Sr-are | 0.323 |
| Sr-atad5 | 0.008 |
| Sr-hse | 0.031 |
| Sr-mmp | 0.941 |
| Sr-p53 | 0.551 |
| Vol | 487.368 |
| Dense | 0.924 |
| Flex | 0.385 |
| Nstereo | 1 |
| Nongenotoxic carcinogenicity | 0 |
| Ld50 oral | 0 |
| Genotoxic carcinogenicity mutagenicity | 5 |
| Surechembl | 0 |
| Nonbiodegradable | 2 |
| Skin sensitization | 0 |
| Acute aquatic toxicity | - |
| Toxicophores | 2 |
| Qed | 0.249 |
| Synth | 2.567 |
| Fsp3 | 0.138 |
| Mce-18 | 42 |
| Natural product-likeness | -0.772 |
| Alarm nmr | 1 |
| Bms | 0 |
| Chelating | 0 |
| Pfizer | - |
| Gsk | Rejected |
| Goldentriangle | Accepted |