| General Information | |
|---|---|
| ZINC ID | ZINC000001490856 |
| Molecular Weight (Da) | 503 |
| SMILES | CN1CCCC[C@H]1Cn1cc(C(=O)c2cc([N+](=O)[O-])ccc2I)c2ccccc21 |
| Molecular Formula | C22I1N3O3 |
| Action | Partial Agonist |
| Physicochemical Details | |
|---|---|
| Molar Refractivity | 120.061 |
| HBA | 1 |
| HBD | 0 |
| Rotatable Bonds | 5 |
| Heavy Atoms | 29 |
| LogP | 5.063 |
| Activity (Ki) in nM | 3.388 |
| Polar Surface Area (PSA) | 68.38 |
| 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 | 0.81311392 |
| Pharmacokinetic Properties (SwissADME) | |
|---|---|
| Number of aromatic heavy atoms | 15 |
| Fraction csp3 | 0.32 |
| Ilogp | 3.18 |
| Xlogp3 | 4.71 |
| Wlogp | 4.49 |
| Mlogp | 2.74 |
| Silicos-it log p | 2.72 |
| Consensus log p | 3.57 |
| Esol log s | -5.98 |
| Esol solubility (mg/ml) | 0.000526 |
| Esol solubility (mol/l) | 0.00000105 |
| Esol class | Moderately |
| Ali log s | -5.93 |
| Ali solubility (mg/ml) | 0.00059 |
| Ali solubility (mol/l) | 0.00000117 |
| Ali class | Moderately |
| Silicos-it logsw | -6.36 |
| Silicos-it solubility (mg/ml) | 0.000221 |
| Silicos-it solubility (mol/l) | 0.00000044 |
| Silicos-it class | Poorly soluble |
| Pgp substrate | |
| Log kp (cm/s) | -6.03 |
| Lipinski number of violations | 1 |
| 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 | 3 |
| Leadlikeness number of violations | 2 |
| Synthetic accessibility | 3.61 |
| Pharmacokinetic Properties (ADMETLab) | |
|---|---|
| Logs | -6.189 |
| Logd | 4.153 |
| Logp | 4.603 |
| F (20%) | 0.011 |
| F (30%) | 0.003 |
| Mdck | 3.04E-05 |
| Ppb | 0.9514 |
| Vdss | 2.23 |
| Fu | 0.0457 |
| Cyp1a2-inh | 0.73 |
| Cyp1a2-sub | 0.954 |
| Cyp2c19-inh | 0.657 |
| Cyp2c19-sub | 0.524 |
| Cl | 4.591 |
| T12 | 0.012 |
| H-ht | 0.431 |
| Dili | 0.904 |
| Roa | 0.376 |
| Fdamdd | 0.489 |
| Skinsen | 0.454 |
| Ec | 0.003 |
| Ei | 0.022 |
| Respiratory | 0.595 |
| Bcf | 1.996 |
| Igc50 | 5.227 |
| Lc50 | 6.382 |
| Lc50dm | 6.746 |
| Nr-ar | 0.124 |
| Nr-ar-lbd | 0.01 |
| Nr-ahr | 0.822 |
| Nr-aromatase | 0.554 |
| Nr-er | 0.257 |
| Nr-er-lbd | 0.11 |
| Nr-ppar-gamma | 0.005 |
| Sr-are | 0.39 |
| Sr-atad5 | 0.012 |
| Sr-hse | 0.008 |
| Sr-mmp | 0.641 |
| Sr-p53 | 0.633 |
| Vol | 415.752 |
| Dense | 1.21 |
| Flex | 0.208 |
| Nstereo | 1 |
| Nongenotoxic carcinogenicity | 1 |
| Ld50 oral | 0 |
| Genotoxic carcinogenicity mutagenicity | 5 |
| Surechembl | 0 |
| Nonbiodegradable | 3 |
| Skin sensitization | 1 |
| Acute aquatic toxicity | 1 |
| Toxicophores | 5 |
| Qed | 0.216 |
| Synth | 3.016 |
| Fsp3 | 0.318 |
| Mce-18 | 76.931 |
| Natural product-likeness | -1.15 |
| Alarm nmr | 2 |
| Bms | 0 |
| Chelating | 0 |
| Pfizer | 1 |
| Gsk | Rejected |
| Goldentriangle | Rejected |