| General Information | |
|---|---|
| ZINC ID | ZINC000045288504 |
| Molecular Weight (Da) | 337 |
| SMILES | Cn1ccc2c(Nc3cccc(Cl)c3)ncc(Br)c21 |
| Molecular Formula | C14Br1Cl1N3 |
| Action | Agonist |
| Physicochemical Details | |
|---|---|
| Molar Refractivity | 78.993 |
| HBA | 1 |
| HBD | 1 |
| Rotatable Bonds | 2 |
| Heavy Atoms | 19 |
| LogP | 4.456 |
| Activity (Ki) in nM | 2511.89 |
| Polar Surface Area (PSA) | 29.85 |
| 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 | 1.062 |
| Pharmacokinetic Properties (SwissADME) | |
|---|---|
| Number of aromatic heavy atoms | 15 |
| Fraction csp3 | 0.07 |
| Ilogp | 3.02 |
| Xlogp3 | 4.12 |
| Wlogp | 4.73 |
| Mlogp | 3.63 |
| Silicos-it log p | 3.47 |
| Consensus log p | 3.79 |
| Esol log s | -4.97 |
| Esol solubility (mg/ml) | 0.00357 |
| Esol solubility (mol/l) | 0.0000106 |
| Esol class | Moderately |
| Ali log s | -4.45 |
| Ali solubility (mg/ml) | 0.0119 |
| Ali solubility (mol/l) | 0.0000352 |
| Ali class | Moderately |
| Silicos-it logsw | -6.48 |
| Silicos-it solubility (mg/ml) | 0.000112 |
| Silicos-it solubility (mol/l) | 0.00000033 |
| Silicos-it class | Poorly soluble |
| Pgp substrate | |
| Log kp (cm/s) | -5.43 |
| Lipinski number of violations | 0 |
| Ghose number of violations | 0 |
| 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 | 0 |
| Leadlikeness number of violations | 1 |
| Synthetic accessibility | 2.46 |
| Pharmacokinetic Properties (ADMETLab) | |
|---|---|
| Logs | -5.656 |
| Logd | 4.24 |
| Logp | 4.385 |
| F (20%) | 0.001 |
| F (30%) | 0.006 |
| Mdck | - |
| Ppb | 97.50% |
| Vdss | 2.226 |
| Fu | 3.40% |
| Cyp1a2-inh | 0.986 |
| Cyp1a2-sub | 0.528 |
| Cyp2c19-inh | 0.951 |
| Cyp2c19-sub | 0.278 |
| Cl | 6.526 |
| T12 | 0.314 |
| H-ht | 0.511 |
| Dili | 0.946 |
| Roa | 0.907 |
| Fdamdd | 0.949 |
| Skinsen | 0.308 |
| Ec | 0.008 |
| Ei | 0.57 |
| Respiratory | 0.946 |
| Bcf | 2.813 |
| Igc50 | 4.773 |
| Lc50 | 5.927 |
| Lc50dm | 6.366 |
| Nr-ar | 0.009 |
| Nr-ar-lbd | 0.002 |
| Nr-ahr | 0.96 |
| Nr-aromatase | 0.935 |
| Nr-er | 0.196 |
| Nr-er-lbd | 0.028 |
| Nr-ppar-gamma | 0.03 |
| Sr-are | 0.517 |
| Sr-atad5 | 0.011 |
| Sr-hse | 0.895 |
| Sr-mmp | 0.928 |
| Sr-p53 | 0.662 |
| Vol | 274.061 |
| Dense | 1.222 |
| Flex | 0.059 |
| 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 | 0.692 |
| Synth | 3.164 |
| Fsp3 | 0.071 |
| Mce-18 | 16 |
| Natural product-likeness | -0.857 |
| Alarm nmr | 2 |
| Bms | 0 |
| Chelating | 0 |
| Pfizer | - |
| Gsk | Rejected |
| Goldentriangle | Accepted |