| General Information | |
|---|---|
| ZINC ID | ZINC000044419121 |
| Molecular Weight (Da) | 568 |
| SMILES | N#Cc1c(C(=O)NN2CCOCC2)nn(-c2ccc(Cl)cc2Cl)c1-c1ccc(I)cc1 |
| Molecular Formula | C21Cl2I1N5O2 |
| Action | Antagonist |
| Physicochemical Details | |
|---|---|
| Molar Refractivity | 128.19 |
| HBA | 5 |
| HBD | 1 |
| Rotatable Bonds | 5 |
| Heavy Atoms | 31 |
| LogP | 4.759 |
| Activity (Ki) in nM | 131.826 |
| Polar Surface Area (PSA) | 83.18 |
| 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 | 0.93843877 |
| Pharmacokinetic Properties (SwissADME) | |
|---|---|
| Number of aromatic heavy atoms | 17 |
| Fraction csp3 | 0.19 |
| Ilogp | 3.8 |
| Xlogp3 | 4.65 |
| Wlogp | 3.92 |
| Mlogp | 3.4 |
| Silicos-it log p | 4.27 |
| Consensus log p | 4.01 |
| Esol log s | -6.37 |
| Esol solubility (mg/ml) | 0.000243 |
| Esol solubility (mol/l) | 0.00000042 |
| Esol class | Poorly sol |
| Ali log s | -6.12 |
| Ali solubility (mg/ml) | 0.000428 |
| Ali solubility (mol/l) | 0.00000075 |
| Ali class | Poorly sol |
| Silicos-it logsw | -7.64 |
| Silicos-it solubility (mg/ml) | 0.0000131 |
| Silicos-it solubility (mol/l) | 0.00000002 |
| Silicos-it class | Poorly soluble |
| Pgp substrate | |
| Log kp (cm/s) | -6.46 |
| 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 | 3.43 |
| Pharmacokinetic Properties (ADMETLab) | |
|---|---|
| Logs | -5.898 |
| Logd | 3.408 |
| Logp | 4.176 |
| F (20%) | 0.002 |
| F (30%) | 0.002 |
| Mdck | - |
| Ppb | 99.68% |
| Vdss | 0.345 |
| Fu | 1.25% |
| Cyp1a2-inh | 0.16 |
| Cyp1a2-sub | 0.122 |
| Cyp2c19-inh | 0.868 |
| Cyp2c19-sub | 0.564 |
| Cl | 8.422 |
| T12 | 0.05 |
| H-ht | 0.924 |
| Dili | 0.982 |
| Roa | 0.353 |
| Fdamdd | 0.264 |
| Skinsen | 0.152 |
| Ec | 0.003 |
| Ei | 0.011 |
| Respiratory | 0.145 |
| Bcf | 1.561 |
| Igc50 | 4.536 |
| Lc50 | 5.942 |
| Lc50dm | 5.943 |
| Nr-ar | 0.006 |
| Nr-ar-lbd | 0.348 |
| Nr-ahr | 0.9 |
| Nr-aromatase | 0.916 |
| Nr-er | 0.57 |
| Nr-er-lbd | 0.424 |
| Nr-ppar-gamma | 0.955 |
| Sr-are | 0.877 |
| Sr-atad5 | 0.102 |
| Sr-hse | 0.767 |
| Sr-mmp | 0.9 |
| Sr-p53 | 0.966 |
| Vol | 436.808 |
| Dense | 1.298 |
| Flex | 0.2 |
| Nstereo | 0 |
| Nongenotoxic carcinogenicity | 2 |
| Ld50 oral | 0 |
| Genotoxic carcinogenicity mutagenicity | 1 |
| Surechembl | 0 |
| Nonbiodegradable | 2 |
| Skin sensitization | 0 |
| Acute aquatic toxicity | - |
| Toxicophores | 2 |
| Qed | 0.475 |
| Synth | 2.769 |
| Fsp3 | 0.19 |
| Mce-18 | 53.36 |
| Natural product-likeness | -1.965 |
| Alarm nmr | 1 |
| Bms | 0 |
| Chelating | 0 |
| Pfizer | - |
| Gsk | Rejected |
| Goldentriangle | Rejected |