| General Information | |
|---|---|
| ZINC ID | ZINC000006717073 |
| Molecular Weight (Da) | 400 |
| SMILES | CC(C)N1CCc2c(nn(-c3ccccc3Cl)c2-c2ccc(Cl)cc2)C1=O |
| Molecular Formula | C21Cl2N3O1 |
| Action | Antagonist |
| Physicochemical Details | |
|---|---|
| Molar Refractivity | 109.747 |
| HBA | 2 |
| HBD | 0 |
| Rotatable Bonds | 3 |
| Heavy Atoms | 27 |
| LogP | 5.505 |
| Activity (Ki) in nM | 2.5119 |
| Polar Surface Area (PSA) | 38.13 |
| 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 | 0.99 |
| Pharmacokinetic Properties (SwissADME) | |
|---|---|
| Number of aromatic heavy atoms | 17 |
| Fraction csp3 | 0.24 |
| Ilogp | 3.63 |
| Xlogp3 | 5.44 |
| Wlogp | 4.87 |
| Mlogp | 4.41 |
| Silicos-it log p | 4.87 |
| Consensus log p | 4.64 |
| Esol log s | -6.02 |
| Esol solubility (mg/ml) | 0.000385 |
| Esol solubility (mol/l) | 0.00000096 |
| Esol class | Poorly sol |
| Ali log s | -6 |
| Ali solubility (mg/ml) | 0.000403 |
| Ali solubility (mol/l) | 0.00000101 |
| Ali class | Moderately |
| Silicos-it logsw | -7.48 |
| Silicos-it solubility (mg/ml) | 0.0000134 |
| Silicos-it solubility (mol/l) | 3.34E-08 |
| Silicos-it class | Poorly soluble |
| Pgp substrate | |
| Log kp (cm/s) | -4.88 |
| 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 | 3.12 |
| Pharmacokinetic Properties (ADMETLab) | |
|---|---|
| Logs | -5.887 |
| Logd | 4.288 |
| Logp | 4.872 |
| F (20%) | 0.002 |
| F (30%) | 0.002 |
| Mdck | - |
| Ppb | 97.78% |
| Vdss | 0.853 |
| Fu | 3.13% |
| Cyp1a2-inh | 0.601 |
| Cyp1a2-sub | 0.884 |
| Cyp2c19-inh | 0.94 |
| Cyp2c19-sub | 0.859 |
| Cl | 3.373 |
| T12 | 0.06 |
| H-ht | 0.663 |
| Dili | 0.952 |
| Roa | 0.356 |
| Fdamdd | 0.159 |
| Skinsen | 0.031 |
| Ec | 0.003 |
| Ei | 0.012 |
| Respiratory | 0.29 |
| Bcf | 2.387 |
| Igc50 | 4.37 |
| Lc50 | 5.429 |
| Lc50dm | 5.318 |
| Nr-ar | 0.014 |
| Nr-ar-lbd | 0.01 |
| Nr-ahr | 0.811 |
| Nr-aromatase | 0.951 |
| Nr-er | 0.521 |
| Nr-er-lbd | 0.083 |
| Nr-ppar-gamma | 0.019 |
| Sr-are | 0.636 |
| Sr-atad5 | 0.028 |
| Sr-hse | 0.011 |
| Sr-mmp | 0.669 |
| Sr-p53 | 0.848 |
| Vol | 386.021 |
| Dense | 1.034 |
| Flex | 0.13 |
| Nstereo | 0 |
| Nongenotoxic carcinogenicity | 1 |
| Ld50 oral | 0 |
| Genotoxic carcinogenicity mutagenicity | 0 |
| Surechembl | 0 |
| Nonbiodegradable | 1 |
| Skin sensitization | 0 |
| Acute aquatic toxicity | - |
| Toxicophores | 1 |
| Qed | 0.602 |
| Synth | 2.412 |
| Fsp3 | 0.238 |
| Mce-18 | 49.538 |
| Natural product-likeness | -1.153 |
| Alarm nmr | 0 |
| Bms | 0 |
| Chelating | 0 |
| Pfizer | - |
| Gsk | Rejected |
| Goldentriangle | Accepted |