| General Information | |
|---|---|
| ZINC ID | ZINC000040937703 |
| Molecular Weight (Da) | 386 |
| SMILES | CCN1CCc2c(nn(-c3ccccc3Cl)c2-c2ccc(Cl)cc2)C1=O |
| Molecular Formula | C20Cl2N3O1 |
| Action | Antagonist |
| Physicochemical Details | |
|---|---|
| Molar Refractivity | 105.329 |
| HBA | 2 |
| HBD | 0 |
| Rotatable Bonds | 3 |
| Heavy Atoms | 26 |
| LogP | 5.128 |
| Activity (Ki) in nM | 4.6774 |
| 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 | 1.09 |
| Pharmacokinetic Properties (SwissADME) | |
|---|---|
| Number of aromatic heavy atoms | 17 |
| Fraction csp3 | 0.2 |
| Ilogp | 3.35 |
| Xlogp3 | 5 |
| Wlogp | 4.48 |
| Mlogp | 4.2 |
| Silicos-it log p | 4.65 |
| Consensus log p | 4.34 |
| Esol log s | -5.67 |
| Esol solubility (mg/ml) | 0.000824 |
| Esol solubility (mol/l) | 0.00000213 |
| Esol class | Moderately |
| Ali log s | -5.54 |
| Ali solubility (mg/ml) | 0.00111 |
| Ali solubility (mol/l) | 0.00000288 |
| Ali class | Moderately |
| Silicos-it logsw | -7.46 |
| Silicos-it solubility (mg/ml) | 0.0000135 |
| Silicos-it solubility (mol/l) | 3.49E-08 |
| Silicos-it class | Poorly soluble |
| Pgp substrate | |
| Log kp (cm/s) | -5.11 |
| Lipinski number of violations | 1 |
| Ghose number of violations | 0 |
| Veber number of violations | 0 |
| Egan number of violations | 0 |
| Muegge number of violations | 0 |
| Bioavailability score | 0.55 |
| Pains number of alerts | 0 |
| Brenk number of alerts | 0 |
| Leadlikeness number of violations | 2 |
| Synthetic accessibility | 3.02 |
| Pharmacokinetic Properties (ADMETLab) | |
|---|---|
| Logs | -5.758 |
| Logd | 4.065 |
| Logp | 4.576 |
| F (20%) | 0.002 |
| F (30%) | 0.002 |
| Mdck | - |
| Ppb | 96.75% |
| Vdss | 0.727 |
| Fu | 3.99% |
| Cyp1a2-inh | 0.823 |
| Cyp1a2-sub | 0.92 |
| Cyp2c19-inh | 0.944 |
| Cyp2c19-sub | 0.441 |
| Cl | 3.951 |
| T12 | 0.074 |
| H-ht | 0.601 |
| Dili | 0.954 |
| Roa | 0.704 |
| Fdamdd | 0.198 |
| Skinsen | 0.042 |
| Ec | 0.003 |
| Ei | 0.012 |
| Respiratory | 0.134 |
| Bcf | 2.141 |
| Igc50 | 4.377 |
| Lc50 | 5.592 |
| Lc50dm | 5.392 |
| Nr-ar | 0.013 |
| Nr-ar-lbd | 0.053 |
| Nr-ahr | 0.826 |
| Nr-aromatase | 0.931 |
| Nr-er | 0.614 |
| Nr-er-lbd | 0.204 |
| Nr-ppar-gamma | 0.234 |
| Sr-are | 0.764 |
| Sr-atad5 | 0.089 |
| Sr-hse | 0.037 |
| Sr-mmp | 0.595 |
| Sr-p53 | 0.865 |
| Vol | 368.725 |
| Dense | 1.044 |
| 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 | 0.645 |
| Synth | 2.351 |
| Fsp3 | 0.2 |
| Mce-18 | 47.667 |
| Natural product-likeness | -1.217 |
| Alarm nmr | 0 |
| Bms | 0 |
| Chelating | 0 |
| Pfizer | - |
| Gsk | Rejected |
| Goldentriangle | Accepted |