| General Information | |
|---|---|
| ZINC ID | ZINC000043017345 |
| Molecular Weight (Da) | 486 |
| SMILES | Clc1ccc(C[C@H](CNc2cc(N3CCCCC3)ncn2)c2cccc(Br)c2)cc1 |
| Molecular Formula | C24Br1Cl1N4 |
| Action | Antagonist |
| Physicochemical Details | |
|---|---|
| Molar Refractivity | 131.108 |
| HBA | 2 |
| HBD | 1 |
| Rotatable Bonds | 7 |
| Heavy Atoms | 30 |
| LogP | 7.148 |
| Activity (Ki) in nM | 70.7946 |
| Polar Surface Area (PSA) | 41.05 |
| 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 | 1.059 |
| Pharmacokinetic Properties (SwissADME) | |
|---|---|
| Number of aromatic heavy atoms | 18 |
| Fraction csp3 | 0.33 |
| Ilogp | 4.42 |
| Xlogp3 | 6.85 |
| Wlogp | 5.75 |
| Mlogp | 5.17 |
| Silicos-it log p | 5.85 |
| Consensus log p | 5.61 |
| Esol log s | -7.15 |
| Esol solubility (mg/ml) | 0.0000344 |
| Esol solubility (mol/l) | 7.08E-08 |
| Esol class | Poorly sol |
| Ali log s | -7.52 |
| Ali solubility (mg/ml) | 0.0000146 |
| Ali solubility (mol/l) | 3.01E-08 |
| Ali class | Poorly sol |
| Silicos-it logsw | -9.63 |
| Silicos-it solubility (mg/ml) | 0.00000011 |
| Silicos-it solubility (mol/l) | 2.37E-10 |
| Silicos-it class | Poorly soluble |
| Pgp substrate | |
| Log kp (cm/s) | -4.4 |
| Lipinski number of violations | 1 |
| Ghose number of violations | 3 |
| 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 | 2 |
| Synthetic accessibility | 3.53 |
| Pharmacokinetic Properties (ADMETLab) | |
|---|---|
| Logs | -6.282 |
| Logd | 4.661 |
| Logp | 6.513 |
| F (20%) | 0.004 |
| F (30%) | 0.013 |
| Mdck | - |
| Ppb | 98.01% |
| Vdss | 2.155 |
| Fu | 1.89% |
| Cyp1a2-inh | 0.951 |
| Cyp1a2-sub | 0.213 |
| Cyp2c19-inh | 0.92 |
| Cyp2c19-sub | 0.062 |
| Cl | 5.371 |
| T12 | 0.034 |
| H-ht | 0.569 |
| Dili | 0.701 |
| Roa | 0.911 |
| Fdamdd | 0.971 |
| Skinsen | 0.888 |
| Ec | 0.003 |
| Ei | 0.065 |
| Respiratory | 0.937 |
| Bcf | 2.962 |
| Igc50 | 5.264 |
| Lc50 | 6.717 |
| Lc50dm | 6.567 |
| Nr-ar | 0.077 |
| Nr-ar-lbd | 0.002 |
| Nr-ahr | 0.738 |
| Nr-aromatase | 0.872 |
| Nr-er | 0.209 |
| Nr-er-lbd | 0.004 |
| Nr-ppar-gamma | 0.005 |
| Sr-are | 0.677 |
| Sr-atad5 | 0.298 |
| Sr-hse | 0.772 |
| Sr-mmp | 0.745 |
| Sr-p53 | 0.349 |
| Vol | 444.188 |
| Dense | 1.09 |
| Flex | 0.24 |
| Nstereo | 1 |
| Nongenotoxic carcinogenicity | 1 |
| Ld50 oral | 0 |
| Genotoxic carcinogenicity mutagenicity | 1 |
| Surechembl | 0 |
| Nonbiodegradable | 1 |
| Skin sensitization | 0 |
| Acute aquatic toxicity | - |
| Toxicophores | 0 |
| Qed | 0.483 |
| Synth | 3.426 |
| Fsp3 | 0.333 |
| Mce-18 | 66.25 |
| Natural product-likeness | -0.68 |
| Alarm nmr | 2 |
| Bms | 0 |
| Chelating | 0 |
| Pfizer | - |
| Gsk | Rejected |
| Goldentriangle | Accepted |