| General Information | |
|---|---|
| ZINC ID | AM-630 |
| Molecular Weight (Da) | 504 |
| SMILES | COc1ccc(cc1)C(=O)c1c(C)n(c2c1ccc(c2)I)CCN1CCOCC1 |
| Molecular Formula | C23H25IN2O3 |
| Action | Antagonist |
| Physicochemical Details | |
|---|---|
| Molar Refractivity | 127.07 |
| HBA | 5 |
| HBD | 0 |
| Rotatable Bonds | 6 |
| Heavy Atoms | 29 |
| LogP | 3.75 |
| Activity (Ki) in nM | 31.623 |
| Polar Surface Area (PSA) | 43.7 |
| 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 | 0.87955218 |
| Pharmacokinetic Properties (SwissADME) | |
|---|---|
| Number of aromatic heavy atoms | 15 |
| Fraction csp3 | 0.35 |
| Ilogp | 4.14 |
| Xlogp3 | 3.96 |
| Wlogp | 3.75 |
| Mlogp | 2.55 |
| Silicos-it log p | 5.12 |
| Consensus log p | 3.9 |
| Esol log s | -5.45 |
| Esol solubility (mg/ml) | 1.80E-03 |
| Esol solubility (mol/l) | 3.56E-06 |
| Esol class | Moderately |
| Ali log s | -4.58 |
| Ali solubility (mg/ml) | 1.33E-02 |
| Ali solubility (mol/l) | 2.64E-05 |
| Ali class | Moderately |
| Silicos-it logsw | -7.2 |
| Silicos-it solubility (mg/ml) | 3.17E-05 |
| Silicos-it solubility (mol/l) | 6.30E-08 |
| Silicos-it class | Poorly soluble |
| Pgp substrate | |
| Log kp (cm/s) | -6.57 |
| 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 | 1 |
| Leadlikeness number of violations | 2 |
| Synthetic accessibility | 3.21 |
| Pharmacokinetic Properties (ADMETLab) | |
|---|---|
| Logs | -5.712 |
| Logd | 3.911 |
| Logp | 4.656 |
| F (20%) | 0.005 |
| F (30%) | 0.047 |
| Mdck | 3.83E-05 |
| Ppb | 97.63% |
| Vdss | 1.724 |
| Fu | 2.97% |
| Cyp1a2-inh | 0.585 |
| Cyp1a2-sub | 0.924 |
| Cyp2c19-inh | 0.552 |
| Cyp2c19-sub | 0.434 |
| Cl | 6.943 |
| T12 | 0.015 |
| H-ht | 0.317 |
| Dili | 0.88 |
| Roa | 0.428 |
| Fdamdd | 0.087 |
| Skinsen | 0.125 |
| Ec | 0.003 |
| Ei | 0.013 |
| Respiratory | 0.492 |
| Bcf | 1.935 |
| Igc50 | 4.832 |
| Lc50 | 6.203 |
| Lc50dm | 6.755 |
| Nr-ar | 0.025 |
| Nr-ar-lbd | 0.01 |
| Nr-ahr | 0.768 |
| Nr-aromatase | 0.35 |
| Nr-er | 0.283 |
| Nr-er-lbd | 0.125 |
| Nr-ppar-gamma | 0.005 |
| Sr-are | 0.6 |
| Sr-atad5 | 0.074 |
| Sr-hse | 0.006 |
| Sr-mmp | 0.173 |
| Sr-p53 | 0.579 |
| Vol | 424.688 |
| Dense | 1.187 |
| Flex | 0.261 |
| Nstereo | 0 |
| Nongenotoxic carcinogenicity | 1 |
| Ld50 oral | 0 |
| Genotoxic carcinogenicity mutagenicity | 0 |
| Surechembl | 0 |
| Nonbiodegradable | 2 |
| Skin sensitization | 1 |
| Acute aquatic toxicity | 1 |
| Toxicophores | 3 |
| Qed | 0.374 |
| Synth | 2.372 |
| Fsp3 | 0.348 |
| Mce-18 | 49.677 |
| Natural product-likeness | -1.2 |
| Alarm nmr | 3 |
| Bms | 0 |
| Chelating | 0 |
| Pfizer | 1 |
| Gsk | Rejected |
| Goldentriangle | Rejected |