| General Information | |
|---|---|
| ZINC ID | ZINC000036294799 |
| Molecular Weight (Da) | 607 |
| SMILES | C[C@H](CO)NC(=O)CCC/C=CC/C=CC/C=CC/C=CCCOC(=O)c1cc(I)ccc1N=[N+]=[N-] |
| Molecular Formula | C27I1N4O4 |
| Action | Agonist |
| Physicochemical Details | |
|---|---|
| Molar Refractivity | 151.371 |
| HBA | 4 |
| HBD | 2 |
| Rotatable Bonds | 18 |
| Heavy Atoms | 36 |
| LogP | 4.709 |
| Activity (Ki) in nM | 575.44 |
| Polar Surface Area (PSA) | 87.99 |
| 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 | 0.59537583 |
| Pharmacokinetic Properties (SwissADME) | |
|---|---|
| Number of aromatic heavy atoms | 6 |
| Fraction csp3 | 0.41 |
| Ilogp | 4.03 |
| Xlogp3 | 5.4 |
| Wlogp | 6.84 |
| Mlogp | 4.17 |
| Silicos-it log p | 5.41 |
| Consensus log p | 4.84 |
| Esol log s | -4.96 |
| Esol solubility (mg/ml) | 0.00364 |
| Esol solubility (mol/l) | 0.0000109 |
| Esol class | Moderately |
| Ali log s | -6 |
| Ali solubility (mg/ml) | 0.000329 |
| Ali solubility (mol/l) | 0.00000099 |
| Ali class | Poorly sol |
| Silicos-it logsw | -5.83 |
| Silicos-it solubility (mg/ml) | 0.000488 |
| Silicos-it solubility (mol/l) | 0.00000147 |
| Silicos-it class | Moderately soluble |
| Pgp substrate | |
| Log kp (cm/s) | -4.49 |
| Lipinski number of violations | 1 |
| 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 | 0 |
| Leadlikeness number of violations | 2 |
| Synthetic accessibility | 3.39 |
| Pharmacokinetic Properties (ADMETLab) | |
|---|---|
| Logs | -2.357 |
| Logd | 2.96 |
| Logp | 3.355 |
| F (20%) | 1 |
| F (30%) | 1 |
| Mdck | - |
| Ppb | 100.21% |
| Vdss | 1.787 |
| Fu | 0.67% |
| Cyp1a2-inh | 0.067 |
| Cyp1a2-sub | 0.243 |
| Cyp2c19-inh | 0.154 |
| Cyp2c19-sub | 0.768 |
| Cl | 2.045 |
| T12 | 0.968 |
| H-ht | 0.173 |
| Dili | 0.585 |
| Roa | 0 |
| Fdamdd | 0.092 |
| Skinsen | 0.944 |
| Ec | 0.003 |
| Ei | 0.01 |
| Respiratory | 0.891 |
| Bcf | 1.118 |
| Igc50 | 5.081 |
| Lc50 | 3.511 |
| Lc50dm | 4.812 |
| Nr-ar | 0.005 |
| Nr-ar-lbd | 0.008 |
| Nr-ahr | 0.179 |
| Nr-aromatase | 0.007 |
| Nr-er | 0.331 |
| Nr-er-lbd | 0.004 |
| Nr-ppar-gamma | 0.864 |
| Sr-are | 0.925 |
| Sr-atad5 | 0.247 |
| Sr-hse | 0.157 |
| Sr-mmp | 0.478 |
| Sr-p53 | 0.004 |
| Vol | 542.415 |
| Dense | 1.118 |
| Flex | 1.357 |
| Nstereo | 1 |
| Nongenotoxic carcinogenicity | 1 |
| Ld50 oral | 0 |
| Genotoxic carcinogenicity mutagenicity | 3 |
| Surechembl | 1 |
| Nonbiodegradable | 2 |
| Skin sensitization | 0 |
| Acute aquatic toxicity | - |
| Toxicophores | 2 |
| Qed | 0.038 |
| Synth | 3.845 |
| Fsp3 | 0.407 |
| Mce-18 | 18 |
| Natural product-likeness | -0.052 |
| Alarm nmr | 3 |
| Bms | 1 |
| Chelating | 0 |
| Pfizer | - |
| Gsk | Rejected |
| Goldentriangle | Rejected |