| General Information | |
|---|---|
| ZINC ID | ZINC000095558870 |
| Molecular Weight (Da) | 439 |
| SMILES | CCCn1cc(C(=O)c2ccc(I)c3ccccc23)c2ccccc21 |
| Molecular Formula | C22I1N1O1 |
| Action | Agonist |
| Physicochemical Details | |
|---|---|
| Molar Refractivity | 108.628 |
| HBA | 1 |
| HBD | 0 |
| Rotatable Bonds | 4 |
| Heavy Atoms | 25 |
| LogP | 5.865 |
| Activity (Ki) in nM | 6.607 |
| Polar Surface Area (PSA) | 22 |
| 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 | 1.03408575 |
| Pharmacokinetic Properties (SwissADME) | |
|---|---|
| Number of aromatic heavy atoms | 19 |
| Fraction csp3 | 0.14 |
| Ilogp | 3.66 |
| Xlogp3 | 6.07 |
| Wlogp | 6.04 |
| Mlogp | 4.46 |
| Silicos-it log p | 6.17 |
| Consensus log p | 5.28 |
| Esol log s | -6.69 |
| Esol solubility (mg/ml) | 0.0000905 |
| Esol solubility (mol/l) | 0.0000002 |
| Esol class | Poorly sol |
| Ali log s | -6.31 |
| Ali solubility (mg/ml) | 0.000214 |
| Ali solubility (mol/l) | 0.00000048 |
| Ali class | Poorly sol |
| Silicos-it logsw | -8.63 |
| Silicos-it solubility (mg/ml) | 0.00000103 |
| Silicos-it solubility (mol/l) | 2.34E-09 |
| Silicos-it class | Poorly soluble |
| Pgp substrate | |
| Log kp (cm/s) | -4.67 |
| Lipinski number of violations | 1 |
| Ghose number of violations | 1 |
| 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 | 1 |
| Leadlikeness number of violations | 2 |
| Synthetic accessibility | 2.64 |
| Pharmacokinetic Properties (ADMETLab) | |
|---|---|
| Logs | -7.43 |
| Logd | 4.741 |
| Logp | 6.252 |
| F (20%) | 0.712 |
| F (30%) | 0.925 |
| Mdck | 1.28E-05 |
| Ppb | 0.9986 |
| Vdss | 1.014 |
| Fu | 0.0062 |
| Cyp1a2-inh | 0.899 |
| Cyp1a2-sub | 0.235 |
| Cyp2c19-inh | 0.723 |
| Cyp2c19-sub | 0.067 |
| Cl | 3.656 |
| T12 | 0.011 |
| H-ht | 0.061 |
| Dili | 0.936 |
| Roa | 0.118 |
| Fdamdd | 0.46 |
| Skinsen | 0.277 |
| Ec | 0.003 |
| Ei | 0.937 |
| Respiratory | 0.127 |
| Bcf | 2.254 |
| Igc50 | 5.434 |
| Lc50 | 6.439 |
| Lc50dm | 6.796 |
| Nr-ar | 0.085 |
| Nr-ar-lbd | 0.011 |
| Nr-ahr | 0.815 |
| Nr-aromatase | 0.88 |
| Nr-er | 0.666 |
| Nr-er-lbd | 0.807 |
| Nr-ppar-gamma | 0.019 |
| Sr-are | 0.907 |
| Sr-atad5 | 0.542 |
| Sr-hse | 0.286 |
| Sr-mmp | 0.857 |
| Sr-p53 | 0.745 |
| Vol | 373.541 |
| Dense | 1.175 |
| Flex | 0.182 |
| Nstereo | 0 |
| Nongenotoxic carcinogenicity | 3 |
| Ld50 oral | 0 |
| Genotoxic carcinogenicity mutagenicity | 4 |
| Surechembl | 0 |
| Nonbiodegradable | 1 |
| Skin sensitization | 1 |
| Acute aquatic toxicity | 1 |
| Toxicophores | 3 |
| Qed | 0.281 |
| Synth | 2.231 |
| Fsp3 | 0.136 |
| Mce-18 | 21 |
| Natural product-likeness | -0.959 |
| Alarm nmr | 1 |
| Bms | 0 |
| Chelating | 0 |
| Pfizer | 1 |
| Gsk | Rejected |
| Goldentriangle | Accepted |