| General Information | |
|---|---|
| ZINC ID | ZINC000045372232 |
| Molecular Weight (Da) | 384 |
| SMILES | NCC[C@@H]1CC[C@@H](c2ccc(Cl)cc2Cl)N(c2ccc(Cl)cc2)C1 |
| Molecular Formula | C19Cl3N2 |
| Action | Antagonist |
| Physicochemical Details | |
|---|---|
| Molar Refractivity | 103.984 |
| HBA | 0 |
| HBD | 0 |
| Rotatable Bonds | 4 |
| Heavy Atoms | 24 |
| LogP | 5.775 |
| Activity (Ki) in nM | 61.6595 |
| 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 | 0.919 |
| Pharmacokinetic Properties (SwissADME) | |
|---|---|
| Number of aromatic heavy atoms | 12 |
| Fraction csp3 | 0.37 |
| Ilogp | 3.85 |
| Xlogp3 | 5.62 |
| Wlogp | 5.25 |
| Mlogp | 4.98 |
| Silicos-it log p | 5.16 |
| Consensus log p | 4.97 |
| Esol log s | -5.87 |
| Esol solubility (mg/ml) | 0.000523 |
| Esol solubility (mol/l) | 0.00000136 |
| Esol class | Moderately |
| Ali log s | -6 |
| Ali solubility (mg/ml) | 0.000386 |
| Ali solubility (mol/l) | 0.00000101 |
| Ali class | Moderately |
| Silicos-it logsw | -7.41 |
| Silicos-it solubility (mg/ml) | 0.0000149 |
| Silicos-it solubility (mol/l) | 3.88E-08 |
| Silicos-it class | Poorly soluble |
| Pgp substrate | |
| Log kp (cm/s) | -4.65 |
| 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 | 3.15 |
| Pharmacokinetic Properties (ADMETLab) | |
|---|---|
| Logs | -6.112 |
| Logd | 4.323 |
| Logp | 6.013 |
| F (20%) | 0.003 |
| F (30%) | 0.03 |
| Mdck | - |
| Ppb | 97.55% |
| Vdss | 3.718 |
| Fu | 2.70% |
| Cyp1a2-inh | 0.877 |
| Cyp1a2-sub | 0.901 |
| Cyp2c19-inh | 0.892 |
| Cyp2c19-sub | 0.671 |
| Cl | 6.564 |
| T12 | 0.04 |
| H-ht | 0.527 |
| Dili | 0.909 |
| Roa | 0.486 |
| Fdamdd | 0.935 |
| Skinsen | 0.769 |
| Ec | 0.012 |
| Ei | 0.021 |
| Respiratory | 0.795 |
| Bcf | 3.439 |
| Igc50 | 5.081 |
| Lc50 | 6.312 |
| Lc50dm | 6.26 |
| Nr-ar | 0.181 |
| Nr-ar-lbd | 0.008 |
| Nr-ahr | 0.132 |
| Nr-aromatase | 0.648 |
| Nr-er | 0.702 |
| Nr-er-lbd | 0.188 |
| Nr-ppar-gamma | 0.003 |
| Sr-are | 0.78 |
| Sr-atad5 | 0.026 |
| Sr-hse | 0.074 |
| Sr-mmp | 0.702 |
| Sr-p53 | 0.786 |
| Vol | 363.319 |
| Dense | 1.052 |
| Flex | 0.222 |
| 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 | 0.706 |
| Synth | 2.993 |
| Fsp3 | 0.368 |
| Mce-18 | 57.538 |
| Natural product-likeness | -0.578 |
| Alarm nmr | 1 |
| Bms | 0 |
| Chelating | 0 |
| Pfizer | - |
| Gsk | Rejected |
| Goldentriangle | Accepted |