| General Information | |
|---|---|
| ZINC ID | AM1241 |
| Molecular Weight (Da) | 503 |
| SMILES | CN1CCCCC1Cn1cc(c2c1cccc2)C(=O)c1cc(ccc1I)N(=O)=O |
| Molecular Formula | C22H22IN3O3 |
| Action | Agonist |
| Physicochemical Details | |
|---|---|
| Molar Refractivity | 128.15 |
| HBA | 6 |
| HBD | 0 |
| Rotatable Bonds | 5 |
| Heavy Atoms | 29 |
| LogP | 5.01 |
| Activity (Ki) in nM | 7.943 |
| Polar Surface Area (PSA) | 71.06 |
| 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 | 0.89500486 |
| Pharmacokinetic Properties (SwissADME) | |
|---|---|
| Number of aromatic heavy atoms | 15 |
| Fraction csp3 | 0.32 |
| Ilogp | 3.33 |
| Xlogp3 | 4.71 |
| Wlogp | 5.01 |
| Mlogp | 2.67 |
| Silicos-it log p | 3.12 |
| Consensus log p | 3.77 |
| Esol log s | -5.98 |
| Esol solubility (mg/ml) | 5.26E-04 |
| Esol solubility (mol/l) | 1.05E-06 |
| Esol class | Moderately |
| Ali log s | -5.93 |
| Ali solubility (mg/ml) | 5.90E-04 |
| Ali solubility (mol/l) | 1.17E-06 |
| Ali class | Moderately |
| Silicos-it logsw | -6.84 |
| Silicos-it solubility (mg/ml) | 7.33E-05 |
| Silicos-it solubility (mol/l) | 1.46E-07 |
| Silicos-it class | Poorly soluble |
| Pgp substrate | |
| Log kp (cm/s) | -6.03 |
| Lipinski number of violations | 1 |
| Ghose number of violations | 1 |
| 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 | 2 |
| Leadlikeness number of violations | 2 |
| Synthetic accessibility | 3.48 |
| Pharmacokinetic Properties (ADMETLab) | |
|---|---|
| Logs | -5.593 |
| Logd | 4.233 |
| Logp | 4.501 |
| F (20%) | 0.004 |
| F (30%) | 0.003 |
| Mdck | 2.92E-05 |
| Ppb | 95.48% |
| Vdss | 2.465 |
| Fu | 5.18% |
| Cyp1a2-inh | 0.666 |
| Cyp1a2-sub | 0.955 |
| Cyp2c19-inh | 0.538 |
| Cyp2c19-sub | 0.642 |
| Cl | 4.348 |
| T12 | 0.016 |
| H-ht | 0.37 |
| Dili | 0.887 |
| Roa | 0.311 |
| Fdamdd | 0.456 |
| Skinsen | 0.394 |
| Ec | 0.003 |
| Ei | 0.013 |
| Respiratory | 0.445 |
| Bcf | 1.878 |
| Igc50 | 5.249 |
| Lc50 | 6.24 |
| Lc50dm | 6.808 |
| Nr-ar | 0.263 |
| Nr-ar-lbd | 0.007 |
| Nr-ahr | 0.781 |
| Nr-aromatase | 0.537 |
| Nr-er | 0.202 |
| Nr-er-lbd | 0.162 |
| Nr-ppar-gamma | 0.005 |
| Sr-are | 0.411 |
| Sr-atad5 | 0.017 |
| Sr-hse | 0.014 |
| Sr-mmp | 0.719 |
| Sr-p53 | 0.677 |
| Vol | 415.752 |
| Dense | 1.21 |
| Flex | 0.208 |
| Nstereo | 1 |
| Nongenotoxic carcinogenicity | 1 |
| Ld50 oral | 0 |
| Genotoxic carcinogenicity mutagenicity | 5 |
| Surechembl | 0 |
| Nonbiodegradable | 3 |
| Skin sensitization | 1 |
| Acute aquatic toxicity | 1 |
| Toxicophores | 5 |
| Qed | 0.216 |
| Synth | 3.016 |
| Fsp3 | 0.318 |
| Mce-18 | 76.931 |
| Natural product-likeness | -1.15 |
| Alarm nmr | 2 |
| Bms | 0 |
| Chelating | 0 |
| Pfizer | 1 |
| Gsk | Rejected |
| Goldentriangle | Rejected |