| General Information | |
|---|---|
| ZINC ID | ZINC000028566855 |
| Molecular Weight (Da) | 596 |
| SMILES | O=C1[C@@H](c2ccccc2)N(c2cccc(I)c2)C(=S)N1c1cccc(I)c1 |
| Molecular Formula | C21I2N2O1S1 |
| Action | Antagonist |
| Physicochemical Details | |
|---|---|
| Molar Refractivity | 128.679 |
| HBA | 1 |
| HBD | 0 |
| Rotatable Bonds | 3 |
| Heavy Atoms | 27 |
| LogP | 6.799 |
| Activity (Ki) in nM | 457.088 |
| Polar Surface Area (PSA) | 55.64 |
| 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 | 1.17243981 |
| Pharmacokinetic Properties (SwissADME) | |
|---|---|
| Number of aromatic heavy atoms | 18 |
| Fraction csp3 | 0.05 |
| Ilogp | 3.82 |
| Xlogp3 | 6.03 |
| Wlogp | 4.69 |
| Mlogp | 5.17 |
| Silicos-it log p | 6.17 |
| Consensus log p | 5.18 |
| Esol log s | -7.63 |
| Esol solubility (mg/ml) | 0.000014 |
| Esol solubility (mol/l) | 2.34E-08 |
| Esol class | Poorly sol |
| Ali log s | -6.98 |
| Ali solubility (mg/ml) | 0.0000629 |
| Ali solubility (mol/l) | 0.0000001 |
| Ali class | Poorly sol |
| Silicos-it logsw | -8.29 |
| Silicos-it solubility (mg/ml) | 0.00000308 |
| Silicos-it solubility (mol/l) | 5.16E-09 |
| Silicos-it class | Poorly soluble |
| Pgp substrate | |
| Log kp (cm/s) | -5.66 |
| Lipinski number of violations | 2 |
| Ghose number of violations | 2 |
| Veber number of violations | 0 |
| Egan number of violations | 0 |
| Muegge number of violations | 1 |
| Bioavailability score | 0.17 |
| Pains number of alerts | 0 |
| Brenk number of alerts | 2 |
| Leadlikeness number of violations | 2 |
| Synthetic accessibility | 3.32 |
| Pharmacokinetic Properties (ADMETLab) | |
|---|---|
| Logs | -4.888 |
| Logd | 5.169 |
| Logp | 5.716 |
| F (20%) | 0.007 |
| F (30%) | 0.002 |
| Mdck | - |
| Ppb | 100.44% |
| Vdss | 0.248 |
| Fu | 1.40% |
| Cyp1a2-inh | 0.935 |
| Cyp1a2-sub | 0.139 |
| Cyp2c19-inh | 0.333 |
| Cyp2c19-sub | 0.08 |
| Cl | 3.84 |
| T12 | 0.5 |
| H-ht | 0.247 |
| Dili | 0.941 |
| Roa | 0.571 |
| Fdamdd | 0.983 |
| Skinsen | 0.362 |
| Ec | 0.003 |
| Ei | 0.02 |
| Respiratory | 0.094 |
| Bcf | 3.101 |
| Igc50 | 5.686 |
| Lc50 | 6.509 |
| Lc50dm | 6.494 |
| Nr-ar | 0.019 |
| Nr-ar-lbd | 0.402 |
| Nr-ahr | 0.508 |
| Nr-aromatase | 0.927 |
| Nr-er | 0.8 |
| Nr-er-lbd | 0.065 |
| Nr-ppar-gamma | 0.974 |
| Sr-are | 0.917 |
| Sr-atad5 | 0.112 |
| Sr-hse | 0.344 |
| Sr-mmp | 0.949 |
| Sr-p53 | 0.847 |
| Vol | 408.392 |
| Dense | 1.459 |
| Flex | 0.125 |
| Nstereo | 0 |
| Nongenotoxic carcinogenicity | 1 |
| Ld50 oral | 0 |
| Genotoxic carcinogenicity mutagenicity | 0 |
| Surechembl | 0 |
| Nonbiodegradable | 1 |
| Skin sensitization | 0 |
| Acute aquatic toxicity | - |
| Toxicophores | 4 |
| Qed | 0.214 |
| Synth | 2.666 |
| Fsp3 | 0 |
| Mce-18 | 22 |
| Natural product-likeness | -0.956 |
| Alarm nmr | 2 |
| Bms | 0 |
| Chelating | 0 |
| Pfizer | - |
| Gsk | Rejected |
| Goldentriangle | Rejected |