| General Information | |
|---|---|
| ZINC ID | ZINC000013674203 |
| Molecular Weight (Da) | 472 |
| SMILES | Cc1c(C(=O)c2ccc(I)cc2)c2ccccc2n1C[C@@H]1CCCCN1C |
| Molecular Formula | C23I1N2O1 |
| Action | Agonist |
| Physicochemical Details | |
|---|---|
| Molar Refractivity | 117.636 |
| HBA | 1 |
| HBD | 0 |
| Rotatable Bonds | 4 |
| Heavy Atoms | 27 |
| LogP | 5.451 |
| Activity (Ki) in nM | 794.328 |
| Polar Surface Area (PSA) | 25.24 |
| 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 | 0.93607175 |
| Pharmacokinetic Properties (SwissADME) | |
|---|---|
| Number of aromatic heavy atoms | 15 |
| Fraction csp3 | 0.35 |
| Ilogp | 3.84 |
| Xlogp3 | 5.28 |
| Wlogp | 4.89 |
| Mlogp | 3.97 |
| Silicos-it log p | 5.42 |
| Consensus log p | 4.68 |
| Esol log s | -6.24 |
| Esol solubility (mg/ml) | 0.00027 |
| Esol solubility (mol/l) | 0.00000057 |
| Esol class | Poorly sol |
| Ali log s | -5.56 |
| Ali solubility (mg/ml) | 0.0013 |
| Ali solubility (mol/l) | 0.00000275 |
| Ali class | Moderately |
| Silicos-it logsw | -7.4 |
| Silicos-it solubility (mg/ml) | 0.0000189 |
| Silicos-it solubility (mol/l) | 0.00000004 |
| Silicos-it class | Poorly soluble |
| Pgp substrate | |
| Log kp (cm/s) | -5.43 |
| Lipinski number of violations | 0 |
| 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 | 1 |
| Leadlikeness number of violations | 2 |
| Synthetic accessibility | 3.53 |
| Pharmacokinetic Properties (ADMETLab) | |
|---|---|
| Logs | -6.321 |
| Logd | 4.225 |
| Logp | 5.354 |
| F (20%) | 0.012 |
| F (30%) | 0.009 |
| Mdck | 1.49E-05 |
| Ppb | 0.9567 |
| Vdss | 2.599 |
| Fu | 0.0368 |
| Cyp1a2-inh | 0.724 |
| Cyp1a2-sub | 0.963 |
| Cyp2c19-inh | 0.516 |
| Cyp2c19-sub | 0.879 |
| Cl | 4.386 |
| T12 | 0.01 |
| H-ht | 0.604 |
| Dili | 0.813 |
| Roa | 0.387 |
| Fdamdd | 0.872 |
| Skinsen | 0.114 |
| Ec | 0.003 |
| Ei | 0.017 |
| Respiratory | 0.323 |
| Bcf | 2.238 |
| Igc50 | 5.239 |
| Lc50 | 6.421 |
| Lc50dm | 6.76 |
| Nr-ar | 0.013 |
| Nr-ar-lbd | 0.003 |
| Nr-ahr | 0.491 |
| Nr-aromatase | 0.288 |
| Nr-er | 0.344 |
| Nr-er-lbd | 0.013 |
| Nr-ppar-gamma | 0.007 |
| Sr-are | 0.234 |
| Sr-atad5 | 0.005 |
| Sr-hse | 0.011 |
| Sr-mmp | 0.424 |
| Sr-p53 | 0.295 |
| Vol | 407.107 |
| Dense | 1.16 |
| Flex | 0.174 |
| Nstereo | 1 |
| Nongenotoxic carcinogenicity | 1 |
| Ld50 oral | 0 |
| Genotoxic carcinogenicity mutagenicity | 0 |
| Surechembl | 0 |
| Nonbiodegradable | 1 |
| Skin sensitization | 1 |
| Acute aquatic toxicity | 1 |
| Toxicophores | 3 |
| Qed | 0.382 |
| Synth | 2.826 |
| Fsp3 | 0.348 |
| Mce-18 | 73.097 |
| Natural product-likeness | -0.786 |
| Alarm nmr | 1 |
| Bms | 0 |
| Chelating | 0 |
| Pfizer | 1 |
| Gsk | Rejected |
| Goldentriangle | Accepted |