| General Information | |
|---|---|
| ZINC ID | ZINC000044361551 |
| Molecular Weight (Da) | 550 |
| SMILES | C[C@H](CO)NC(=O)CCC/C=CC/C=CC/C=CC/C=CCCCCc1cccc(I)c1 |
| Molecular Formula | C28I1N1O2 |
| Action | Agonist |
| Physicochemical Details | |
|---|---|
| Molar Refractivity | 149.886 |
| HBA | 2 |
| HBD | 2 |
| Rotatable Bonds | 17 |
| Heavy Atoms | 32 |
| LogP | 7.466 |
| Activity (Ki) in nM | 537.032 |
| Polar Surface Area (PSA) | 49.33 |
| 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 | 0.90300047 |
| Pharmacokinetic Properties (SwissADME) | |
|---|---|
| Number of aromatic heavy atoms | 6 |
| Fraction csp3 | 0.46 |
| Ilogp | 4.09 |
| Xlogp3 | 4.84 |
| Wlogp | 7.07 |
| Mlogp | 2.71 |
| Silicos-it log p | 5.27 |
| Consensus log p | 4.39 |
| Esol log s | -5.32 |
| Esol solubility (mg/ml) | 0.00189 |
| Esol solubility (mol/l) | 0.00000483 |
| Esol class | Moderately |
| Ali log s | -6.13 |
| Ali solubility (mg/ml) | 0.000292 |
| Ali solubility (mol/l) | 0.00000074 |
| Ali class | Poorly sol |
| Silicos-it logsw | -8.15 |
| Silicos-it solubility (mg/ml) | 0.00000279 |
| Silicos-it solubility (mol/l) | 7.14E-09 |
| Silicos-it class | Poorly soluble |
| Pgp substrate | |
| Log kp (cm/s) | -5.25 |
| 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 | 0 |
| Leadlikeness number of violations | 2 |
| Synthetic accessibility | 3.57 |
| Pharmacokinetic Properties (ADMETLab) | |
|---|---|
| Logs | -2.533 |
| Logd | 3.836 |
| Logp | 3.848 |
| F (20%) | 1 |
| F (30%) | 1 |
| Mdck | - |
| Ppb | 100.76% |
| Vdss | 2.056 |
| Fu | 0.51% |
| Cyp1a2-inh | 0.33 |
| Cyp1a2-sub | 0.881 |
| Cyp2c19-inh | 0.783 |
| Cyp2c19-sub | 0.071 |
| Cl | 3.347 |
| T12 | 0.952 |
| H-ht | 0.33 |
| Dili | 0.038 |
| Roa | 0.003 |
| Fdamdd | 0.508 |
| Skinsen | 0.964 |
| Ec | 0.003 |
| Ei | 0.011 |
| Respiratory | 0.717 |
| Bcf | 1.688 |
| Igc50 | 5.358 |
| Lc50 | 2.412 |
| Lc50dm | 4.563 |
| Nr-ar | 0.006 |
| Nr-ar-lbd | 0.002 |
| Nr-ahr | 0.002 |
| Nr-aromatase | 0.421 |
| Nr-er | 0.077 |
| Nr-er-lbd | 0.005 |
| Nr-ppar-gamma | 0.863 |
| Sr-are | 0.704 |
| Sr-atad5 | 0.005 |
| Sr-hse | 0.943 |
| Sr-mmp | 0.574 |
| Sr-p53 | 0.179 |
| Vol | 517.05 |
| Dense | 1.062 |
| Flex | 1.636 |
| Nstereo | 1 |
| Nongenotoxic carcinogenicity | 1 |
| Ld50 oral | 0 |
| Genotoxic carcinogenicity mutagenicity | 0 |
| Surechembl | 0 |
| Nonbiodegradable | 1 |
| Skin sensitization | 0 |
| Acute aquatic toxicity | - |
| Toxicophores | 0 |
| Qed | 0.124 |
| Synth | 3.398 |
| Fsp3 | 0.464 |
| Mce-18 | 14 |
| Natural product-likeness | 0.162 |
| Alarm nmr | 1 |
| Bms | 0 |
| Chelating | 0 |
| Pfizer | - |
| Gsk | Rejected |
| Goldentriangle | Rejected |