| General Information | |
|---|---|
| ZINC ID | ZINC000045335517 |
| Molecular Weight (Da) | 439 |
| SMILES | Clc1ccc(N2C[C@H](CN3CCNCC3)CC[C@H]2c2ccc(Cl)cc2Cl)cc1 |
| Molecular Formula | C22Cl3N3 |
| Action | Antagonist |
| Physicochemical Details | |
|---|---|
| Molar Refractivity | 120.109 |
| HBA | 0 |
| HBD | 0 |
| Rotatable Bonds | 4 |
| Heavy Atoms | 28 |
| LogP | 5.713 |
| Activity (Ki) in nM | 549.541 |
| Polar Surface Area (PSA) | 18.51 |
| 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 | 0.74097752 |
| Pharmacokinetic Properties (SwissADME) | |
|---|---|
| Number of aromatic heavy atoms | 12 |
| Fraction csp3 | 0.45 |
| Ilogp | 4.46 |
| Xlogp3 | 5.58 |
| Wlogp | 4.04 |
| Mlogp | 4.73 |
| Silicos-it log p | 5.08 |
| Consensus log p | 4.78 |
| Esol log s | -6.13 |
| Esol solubility (mg/ml) | 0.000326 |
| Esol solubility (mol/l) | 0.00000074 |
| Esol class | Poorly sol |
| Ali log s | -5.73 |
| Ali solubility (mg/ml) | 0.000817 |
| Ali solubility (mol/l) | 0.00000186 |
| Ali class | Moderately |
| Silicos-it logsw | -7.81 |
| Silicos-it solubility (mg/ml) | 0.00000673 |
| Silicos-it solubility (mol/l) | 1.53E-08 |
| Silicos-it class | Poorly soluble |
| Pgp substrate | |
| Log kp (cm/s) | -5.02 |
| Lipinski number of violations | 1 |
| Ghose number of violations | 1 |
| 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 | 3.54 |
| Pharmacokinetic Properties (ADMETLab) | |
|---|---|
| Logs | -4.991 |
| Logd | 4.581 |
| Logp | 5.69 |
| F (20%) | 0.005 |
| F (30%) | 0.014 |
| Mdck | - |
| Ppb | 93.96% |
| Vdss | 2.903 |
| Fu | 2.87% |
| Cyp1a2-inh | 0.723 |
| Cyp1a2-sub | 0.933 |
| Cyp2c19-inh | 0.666 |
| Cyp2c19-sub | 0.917 |
| Cl | 7.556 |
| T12 | 0.013 |
| H-ht | 0.952 |
| Dili | 0.907 |
| Roa | 0.804 |
| Fdamdd | 0.428 |
| Skinsen | 0.926 |
| Ec | 0.003 |
| Ei | 0.012 |
| Respiratory | 0.918 |
| Bcf | 2.23 |
| Igc50 | 4.769 |
| Lc50 | 6.115 |
| Lc50dm | 5.844 |
| Nr-ar | 0.019 |
| Nr-ar-lbd | 0.003 |
| Nr-ahr | 0.046 |
| Nr-aromatase | 0.065 |
| Nr-er | 0.214 |
| Nr-er-lbd | 0.005 |
| Nr-ppar-gamma | 0.003 |
| Sr-are | 0.655 |
| Sr-atad5 | 0.01 |
| Sr-hse | 0.01 |
| Sr-mmp | 0.188 |
| Sr-p53 | 0.2 |
| Vol | 417.647 |
| Dense | 1.047 |
| Flex | 0.167 |
| Nstereo | 2 |
| Nongenotoxic carcinogenicity | 1 |
| Ld50 oral | 0 |
| Genotoxic carcinogenicity mutagenicity | 1 |
| Surechembl | 0 |
| Nonbiodegradable | 1 |
| Skin sensitization | 0 |
| Acute aquatic toxicity | - |
| Toxicophores | 2 |
| Qed | 0.679 |
| Synth | 3.129 |
| Fsp3 | 0.455 |
| Mce-18 | 74.812 |
| Natural product-likeness | -1.023 |
| Alarm nmr | 1 |
| Bms | 0 |
| Chelating | 0 |
| Pfizer | - |
| Gsk | Rejected |
| Goldentriangle | Accepted |