| General Information | |
|---|---|
| ZINC ID | ZINC000049766937 |
| Molecular Weight (Da) | 528 |
| SMILES | CCC(C)(C)NC(=O)c1nn(-c2ccccc2Cl)c(-c2ccc(Br)cc2)c1Cn1cncn1 |
| Molecular Formula | C24Br1Cl1N6O1 |
| Action | Antagonist |
| Physicochemical Details | |
|---|---|
| Molar Refractivity | 137.612 |
| HBA | 4 |
| HBD | 1 |
| Rotatable Bonds | 7 |
| Heavy Atoms | 33 |
| LogP | 4.902 |
| Activity (Ki) in nM | 8.9125 |
| Polar Surface Area (PSA) | 77.63 |
| 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 | 0.995 |
| Pharmacokinetic Properties (SwissADME) | |
|---|---|
| Number of aromatic heavy atoms | 22 |
| Fraction csp3 | 0.25 |
| Ilogp | 4.13 |
| Xlogp3 | 5.67 |
| Wlogp | 5.51 |
| Mlogp | 4.14 |
| Silicos-it log p | 4.46 |
| Consensus log p | 4.78 |
| Esol log s | -6.65 |
| Esol solubility (mg/ml) | 0.000118 |
| Esol solubility (mol/l) | 0.00000022 |
| Esol class | Poorly sol |
| Ali log s | -7.07 |
| Ali solubility (mg/ml) | 0.0000454 |
| Ali solubility (mol/l) | 8.61E-08 |
| Ali class | Poorly sol |
| Silicos-it logsw | -8.88 |
| Silicos-it solubility (mg/ml) | 0.00000069 |
| Silicos-it solubility (mol/l) | 1.32E-09 |
| Silicos-it class | Poorly soluble |
| Pgp substrate | |
| Log kp (cm/s) | -5.49 |
| Lipinski number of violations | 1 |
| Ghose number of violations | 2 |
| 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 | 0 |
| Leadlikeness number of violations | 3 |
| Synthetic accessibility | 3.62 |
| Pharmacokinetic Properties (ADMETLab) | |
|---|---|
| Logs | -5.408 |
| Logd | 4.666 |
| Logp | 4.797 |
| F (20%) | 0.001 |
| F (30%) | 0.001 |
| Mdck | - |
| Ppb | 96.68% |
| Vdss | 1.914 |
| Fu | 5.09% |
| Cyp1a2-inh | 0.451 |
| Cyp1a2-sub | 0.153 |
| Cyp2c19-inh | 0.921 |
| Cyp2c19-sub | 0.205 |
| Cl | 3.468 |
| T12 | 0.146 |
| H-ht | 0.282 |
| Dili | 0.992 |
| Roa | 0.567 |
| Fdamdd | 0.288 |
| Skinsen | 0.443 |
| Ec | 0.003 |
| Ei | 0.01 |
| Respiratory | 0.584 |
| Bcf | 1.668 |
| Igc50 | 4.093 |
| Lc50 | 5.997 |
| Lc50dm | 4.002 |
| Nr-ar | 0.002 |
| Nr-ar-lbd | 0.003 |
| Nr-ahr | 0.946 |
| Nr-aromatase | 0.985 |
| Nr-er | 0.384 |
| Nr-er-lbd | 0.056 |
| Nr-ppar-gamma | 0.064 |
| Sr-are | 0.863 |
| Sr-atad5 | 0.03 |
| Sr-hse | 0.178 |
| Sr-mmp | 0.853 |
| Sr-p53 | 0.695 |
| Vol | 469.699 |
| Dense | 1.12 |
| Flex | 0.348 |
| Nstereo | 0 |
| Nongenotoxic carcinogenicity | 1 |
| Ld50 oral | 0 |
| Genotoxic carcinogenicity mutagenicity | 0 |
| Surechembl | 0 |
| Nonbiodegradable | 2 |
| Skin sensitization | 0 |
| Acute aquatic toxicity | - |
| Toxicophores | 2 |
| Qed | 0.344 |
| Synth | 2.713 |
| Fsp3 | 0.25 |
| Mce-18 | 25 |
| Natural product-likeness | -1.756 |
| Alarm nmr | 1 |
| Bms | 0 |
| Chelating | 0 |
| Pfizer | - |
| Gsk | Rejected |
| Goldentriangle | Rejected |