| General Information | |
|---|---|
| ZINC ID | ZINC000043010855 |
| Molecular Weight (Da) | 502 |
| SMILES | C[C@H](Nc1cc(N2CCOCC2)ncn1)[C@@H](Cc1ccc(Cl)cc1)c1cccc(Br)c1 |
| Molecular Formula | C24Br1Cl1N4O1 |
| Action | Antagonist |
| Physicochemical Details | |
|---|---|
| Molar Refractivity | 132.459 |
| HBA | 3 |
| HBD | 1 |
| Rotatable Bonds | 7 |
| Heavy Atoms | 31 |
| LogP | 6.296 |
| Activity (Ki) in nM | 69.1831 |
| Polar Surface Area (PSA) | 50.28 |
| 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 | 0.892 |
| Pharmacokinetic Properties (SwissADME) | |
|---|---|
| Number of aromatic heavy atoms | 18 |
| Fraction csp3 | 0.33 |
| Ilogp | 4.23 |
| Xlogp3 | 6.06 |
| Wlogp | 4.98 |
| Mlogp | 4.34 |
| Silicos-it log p | 5.43 |
| Consensus log p | 5.01 |
| Esol log s | -6.74 |
| Esol solubility (mg/ml) | 0.000092 |
| Esol solubility (mol/l) | 0.00000018 |
| Esol class | Poorly sol |
| Ali log s | -6.9 |
| Ali solubility (mg/ml) | 0.0000638 |
| Ali solubility (mol/l) | 0.00000012 |
| Ali class | Poorly sol |
| Silicos-it logsw | -9.1 |
| Silicos-it solubility (mg/ml) | 0.00000039 |
| Silicos-it solubility (mol/l) | 7.94E-10 |
| Silicos-it class | Poorly soluble |
| Pgp substrate | |
| Log kp (cm/s) | -5.06 |
| Lipinski number of violations | 2 |
| Ghose number of violations | 2 |
| Veber number of violations | 0 |
| Egan number of violations | 0 |
| Muegge number of violations | 1 |
| Bioavailability score | 0.17 |
| Pains number of alerts | 0 |
| Brenk number of alerts | 0 |
| Leadlikeness number of violations | 2 |
| Synthetic accessibility | 3.95 |
| Pharmacokinetic Properties (ADMETLab) | |
|---|---|
| Logs | -5.944 |
| Logd | 4.162 |
| Logp | 5.652 |
| F (20%) | 0.003 |
| F (30%) | 0.004 |
| Mdck | - |
| Ppb | 97.34% |
| Vdss | 2.332 |
| Fu | 2.76% |
| Cyp1a2-inh | 0.928 |
| Cyp1a2-sub | 0.302 |
| Cyp2c19-inh | 0.911 |
| Cyp2c19-sub | 0.087 |
| Cl | 6.103 |
| T12 | 0.048 |
| H-ht | 0.369 |
| Dili | 0.817 |
| Roa | 0.9 |
| Fdamdd | 0.873 |
| Skinsen | 0.298 |
| Ec | 0.003 |
| Ei | 0.03 |
| Respiratory | 0.881 |
| Bcf | 2.446 |
| Igc50 | 4.832 |
| Lc50 | 5.868 |
| Lc50dm | 6.477 |
| Nr-ar | 0.039 |
| Nr-ar-lbd | 0.003 |
| Nr-ahr | 0.748 |
| Nr-aromatase | 0.921 |
| Nr-er | 0.423 |
| Nr-er-lbd | 0.009 |
| Nr-ppar-gamma | 0.007 |
| Sr-are | 0.752 |
| Sr-atad5 | 0.036 |
| Sr-hse | 0.343 |
| Sr-mmp | 0.68 |
| Sr-p53 | 0.293 |
| Vol | 452.978 |
| Dense | 1.104 |
| Flex | 0.24 |
| Nstereo | 2 |
| Nongenotoxic carcinogenicity | 1 |
| Ld50 oral | 0 |
| Genotoxic carcinogenicity mutagenicity | 1 |
| Surechembl | 0 |
| Nonbiodegradable | 2 |
| Skin sensitization | 0 |
| Acute aquatic toxicity | - |
| Toxicophores | 0 |
| Qed | 0.518 |
| Synth | 3.762 |
| Fsp3 | 0.333 |
| Mce-18 | 68.25 |
| Natural product-likeness | -0.853 |
| Alarm nmr | 2 |
| Bms | 0 |
| Chelating | 0 |
| Pfizer | - |
| Gsk | Rejected |
| Goldentriangle | Rejected |