| General Information | |
|---|---|
| ZINC ID | ZINC000071318470 |
| Molecular Weight (Da) | 553 |
| SMILES | COc1ccc(-c2c(C#N)c(C(=O)NC3(C#N)CCOCC3)nn2-c2ccccc2I)cc1 |
| Molecular Formula | C24I1N5O3 |
| Action | Antagonist |
| Physicochemical Details | |
|---|---|
| Molar Refractivity | 132.932 |
| HBA | 6 |
| HBD | 1 |
| Rotatable Bonds | 5 |
| Heavy Atoms | 33 |
| LogP | 3.251 |
| Activity (Ki) in nM | 2344.229 |
| Polar Surface Area (PSA) | 112.96 |
| 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 | 0.98854774 |
| Pharmacokinetic Properties (SwissADME) | |
|---|---|
| Number of aromatic heavy atoms | 17 |
| Fraction csp3 | 0.25 |
| Ilogp | 3.34 |
| Xlogp3 | 3.49 |
| Wlogp | 3.83 |
| Mlogp | 1.66 |
| Silicos-it log p | 4.19 |
| Consensus log p | 3.3 |
| Esol log s | -5.45 |
| Esol solubility (mg/ml) | 1.94E-03 |
| Esol solubility (mol/l) | 3.51E-06 |
| Esol class | Moderately |
| Ali log s | -5.54 |
| Ali solubility (mg/ml) | 1.58E-03 |
| Ali solubility (mol/l) | 2.85E-06 |
| Ali class | Moderately |
| Silicos-it logsw | -7.57 |
| Silicos-it solubility (mg/ml) | 1.49E-05 |
| Silicos-it solubility (mol/l) | 2.69E-08 |
| Silicos-it class | Poorly soluble |
| Pgp substrate | |
| Log kp (cm/s) | -7.2 |
| 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 | 1 |
| Synthetic accessibility | 3.46 |
| Pharmacokinetic Properties (ADMETLab) | |
|---|---|
| Logs | -5.597 |
| Logd | 2.93 |
| Logp | 3.138 |
| F (20%) | 0.111 |
| F (30%) | 0.083 |
| Mdck | 2.72E-05 |
| Ppb | 0.9647 |
| Vdss | 0.577 |
| Fu | 0.0428 |
| Cyp1a2-inh | 0.313 |
| Cyp1a2-sub | 0.125 |
| Cyp2c19-inh | 0.516 |
| Cyp2c19-sub | 0.061 |
| Cl | 8.128 |
| T12 | 0.157 |
| H-ht | 0.961 |
| Dili | 0.986 |
| Roa | 0.967 |
| Fdamdd | 0.529 |
| Skinsen | 0.195 |
| Ec | 0.003 |
| Ei | 0.013 |
| Respiratory | 0.945 |
| Bcf | 0.595 |
| Igc50 | 3.816 |
| Lc50 | 5.5 |
| Lc50dm | 5.467 |
| Nr-ar | 0.005 |
| Nr-ar-lbd | 0.135 |
| Nr-ahr | 0.82 |
| Nr-aromatase | 0.891 |
| Nr-er | 0.672 |
| Nr-er-lbd | 0.221 |
| Nr-ppar-gamma | 0.946 |
| Sr-are | 0.84 |
| Sr-atad5 | 0.443 |
| Sr-hse | 0.685 |
| Sr-mmp | 0.802 |
| Sr-p53 | 0.982 |
| Vol | 461.792 |
| Dense | 1.198 |
| Flex | 26 |
| Nstereo | 0.231 |
| Nongenotoxic carcinogenicity | 0 |
| Ld50 oral | 1 |
| Genotoxic carcinogenicity mutagenicity | 0 |
| Surechembl | 0 |
| Nonbiodegradable | 0 |
| Skin sensitization | 2 |
| Acute aquatic toxicity | 1 |
| Toxicophores | 1 |
| Qed | 2 |
| Synth | 0.481 |
| Fsp3 | 2.941 |
| Mce-18 | 0.25 |
| Natural product-likeness | 56 |
| Alarm nmr | -1.283 |
| Bms | 2 |
| Chelating | 1 |
| Pfizer | 1 |
| Gsk | Accepted |
| Goldentriangle | Rejected |