| General Information | |
|---|---|
| ZINC ID | ZINC000045337970 |
| Molecular Weight (Da) | 370 |
| SMILES | NC[C@@H]1CC[C@@H](c2ccc(Cl)cc2Cl)N(c2ccc(Cl)cc2)C1 |
| Molecular Formula | C18Cl3N2 |
| Action | Antagonist |
| Physicochemical Details | |
|---|---|
| Molar Refractivity | 99.284 |
| HBA | 0 |
| HBD | 0 |
| Rotatable Bonds | 3 |
| Heavy Atoms | 23 |
| LogP | 5.324 |
| Activity (Ki) in nM | 131.826 |
| Polar Surface Area (PSA) | 29.26 |
| 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 | 0.85694754 |
| Pharmacokinetic Properties (SwissADME) | |
|---|---|
| Number of aromatic heavy atoms | 12 |
| Fraction csp3 | 0.33 |
| Ilogp | 3.63 |
| Xlogp3 | 5.26 |
| Wlogp | 4.86 |
| Mlogp | 4.76 |
| Silicos-it log p | 4.78 |
| Consensus log p | 4.66 |
| Esol log s | -5.63 |
| Esol solubility (mg/ml) | 0.000859 |
| Esol solubility (mol/l) | 0.00000232 |
| Esol class | Moderately |
| Ali log s | -5.62 |
| Ali solubility (mg/ml) | 0.000879 |
| Ali solubility (mol/l) | 0.00000238 |
| Ali class | Moderately |
| Silicos-it logsw | -7.02 |
| Silicos-it solubility (mg/ml) | 0.0000355 |
| Silicos-it solubility (mol/l) | 9.59E-08 |
| Silicos-it class | Poorly soluble |
| Pgp substrate | |
| Log kp (cm/s) | -4.82 |
| Lipinski number of violations | 1 |
| Ghose number of violations | 0 |
| 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 | 3.05 |
| Pharmacokinetic Properties (ADMETLab) | |
|---|---|
| Logs | -6.131 |
| Logd | 4.32 |
| Logp | 5.832 |
| F (20%) | 0.004 |
| F (30%) | 0.044 |
| Mdck | - |
| Ppb | 97.21% |
| Vdss | 4.468 |
| Fu | 2.60% |
| Cyp1a2-inh | 0.857 |
| Cyp1a2-sub | 0.902 |
| Cyp2c19-inh | 0.891 |
| Cyp2c19-sub | 0.645 |
| Cl | 7.236 |
| T12 | 0.049 |
| H-ht | 0.611 |
| Dili | 0.918 |
| Roa | 0.623 |
| Fdamdd | 0.953 |
| Skinsen | 0.589 |
| Ec | 0.022 |
| Ei | 0.02 |
| Respiratory | 0.878 |
| Bcf | 3.272 |
| Igc50 | 5.013 |
| Lc50 | 6.352 |
| Lc50dm | 6.218 |
| Nr-ar | 0.013 |
| Nr-ar-lbd | 0.003 |
| Nr-ahr | 0.189 |
| Nr-aromatase | 0.205 |
| Nr-er | 0.303 |
| Nr-er-lbd | 0.014 |
| Nr-ppar-gamma | 0.003 |
| Sr-are | 0.68 |
| Sr-atad5 | 0.014 |
| Sr-hse | 0.022 |
| Sr-mmp | 0.657 |
| Sr-p53 | 0.65 |
| Vol | 346.023 |
| Dense | 1.064 |
| Flex | 0.167 |
| Nstereo | 2 |
| Nongenotoxic carcinogenicity | 1 |
| Ld50 oral | 0 |
| Genotoxic carcinogenicity mutagenicity | 1 |
| Surechembl | 0 |
| Nonbiodegradable | 1 |
| Skin sensitization | 1 |
| Acute aquatic toxicity | - |
| Toxicophores | 1 |
| Qed | 0.767 |
| Synth | 2.933 |
| Fsp3 | 0.333 |
| Mce-18 | 58.083 |
| Natural product-likeness | -0.805 |
| Alarm nmr | 1 |
| Bms | 0 |
| Chelating | 0 |
| Pfizer | - |
| Gsk | Rejected |
| Goldentriangle | Accepted |