| General Information | |
|---|---|
| ZINC ID | ZINC000043067870 |
| Molecular Weight (Da) | 502 |
| SMILES | CC(C)CCNc1cc(N[C@@H](C)[C@@H](Cc2ccc(Cl)cc2)c2cccc(Br)c2)ncn1 |
| Molecular Formula | C25Br1Cl1N4 |
| Action | Antagonist |
| Physicochemical Details | |
|---|---|
| Molar Refractivity | 137.571 |
| HBA | 2 |
| HBD | 2 |
| Rotatable Bonds | 10 |
| Heavy Atoms | 31 |
| LogP | 7.835 |
| Activity (Ki) in nM | 112.202 |
| Polar Surface Area (PSA) | 49.84 |
| 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 | 0.83315944 |
| Pharmacokinetic Properties (SwissADME) | |
|---|---|
| Number of aromatic heavy atoms | 18 |
| Fraction csp3 | 0.36 |
| Ilogp | 4.47 |
| Xlogp3 | 7.98 |
| Wlogp | 6.8 |
| Mlogp | 5.37 |
| Silicos-it log p | 6.67 |
| Consensus log p | 6.26 |
| Esol log s | -7.75 |
| Esol solubility (mg/ml) | 0.00000895 |
| Esol solubility (mol/l) | 1.78E-08 |
| Esol class | Poorly sol |
| Ali log s | -8.88 |
| Ali solubility (mg/ml) | 0.00000066 |
| Ali solubility (mol/l) | 1.32E-09 |
| Ali class | Poorly sol |
| Silicos-it logsw | -10.6 |
| Silicos-it solubility (mg/ml) | 1.26E-08 |
| Silicos-it solubility (mol/l) | 2.52E-11 |
| Silicos-it class | Insoluble |
| Pgp substrate | |
| Log kp (cm/s) | -3.7 |
| Lipinski number of violations | 2 |
| Ghose number of violations | 3 |
| Veber number of violations | 0 |
| Egan number of violations | 1 |
| Muegge number of violations | 1 |
| Bioavailability score | 0.17 |
| Pains number of alerts | 0 |
| Brenk number of alerts | 0 |
| Leadlikeness number of violations | 3 |
| Synthetic accessibility | 4.02 |
| Pharmacokinetic Properties (ADMETLab) | |
|---|---|
| Logs | -5.607 |
| Logd | 4.901 |
| Logp | 6.972 |
| F (20%) | 0.003 |
| F (30%) | 0.203 |
| Mdck | - |
| Ppb | 98.02% |
| Vdss | 3.81 |
| Fu | 2.44% |
| Cyp1a2-inh | 0.923 |
| Cyp1a2-sub | 0.237 |
| Cyp2c19-inh | 0.964 |
| Cyp2c19-sub | 0.078 |
| Cl | 5.793 |
| T12 | 0.032 |
| H-ht | 0.435 |
| Dili | 0.803 |
| Roa | 0.675 |
| Fdamdd | 0.869 |
| Skinsen | 0.113 |
| Ec | 0.003 |
| Ei | 0.034 |
| Respiratory | 0.942 |
| Bcf | 2.921 |
| Igc50 | 5.114 |
| Lc50 | 6.189 |
| Lc50dm | 6.387 |
| Nr-ar | 0.012 |
| Nr-ar-lbd | 0.002 |
| Nr-ahr | 0.667 |
| Nr-aromatase | 0.896 |
| Nr-er | 0.444 |
| Nr-er-lbd | 0.01 |
| Nr-ppar-gamma | 0.004 |
| Sr-are | 0.288 |
| Sr-atad5 | 0.012 |
| Sr-hse | 0.393 |
| Sr-mmp | 0.815 |
| Sr-p53 | 0.091 |
| Vol | 470.04 |
| Dense | 1.064 |
| Flex | 0.474 |
| Nstereo | 2 |
| Nongenotoxic carcinogenicity | 1 |
| Ld50 oral | 0 |
| Genotoxic carcinogenicity mutagenicity | 1 |
| Surechembl | 0 |
| Nonbiodegradable | 2 |
| Skin sensitization | 2 |
| Acute aquatic toxicity | - |
| Toxicophores | 0 |
| Qed | 0.347 |
| Synth | 3.834 |
| Fsp3 | 0.36 |
| Mce-18 | 36 |
| Natural product-likeness | -0.566 |
| Alarm nmr | 2 |
| Bms | 0 |
| Chelating | 0 |
| Pfizer | - |
| Gsk | Rejected |
| Goldentriangle | Rejected |