| General Information | |
|---|---|
| ZINC ID | ZINC000028706535 |
| Molecular Weight (Da) | 377 |
| SMILES | Cc1cn(-c2ccc(Cl)cc2Cl)c2c1C(=O)N(C1CCCCC1)CC2 |
| Molecular Formula | C20Cl2N2O1 |
| Action | Antagonist |
| Physicochemical Details | |
|---|---|
| Molar Refractivity | 100.708 |
| HBA | 1 |
| HBD | 0 |
| Rotatable Bonds | 2 |
| Heavy Atoms | 25 |
| LogP | 5.646 |
| Activity (Ki) in nM | 239.883 |
| Polar Surface Area (PSA) | 25.24 |
| 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 | 1.03362488 |
| Pharmacokinetic Properties (SwissADME) | |
|---|---|
| Number of aromatic heavy atoms | 11 |
| Fraction csp3 | 0.45 |
| Ilogp | 3.96 |
| Xlogp3 | 5.28 |
| Wlogp | 5.04 |
| Mlogp | 4.47 |
| Silicos-it log p | 4.94 |
| Consensus log p | 4.74 |
| Esol log s | -5.7 |
| Esol solubility (mg/ml) | 0.000754 |
| Esol solubility (mol/l) | 0.000002 |
| Esol class | Moderately |
| Ali log s | -5.56 |
| Ali solubility (mg/ml) | 0.00104 |
| Ali solubility (mol/l) | 0.00000275 |
| Ali class | Moderately |
| Silicos-it logsw | -6.35 |
| Silicos-it solubility (mg/ml) | 0.000168 |
| Silicos-it solubility (mol/l) | 0.00000044 |
| Silicos-it class | Poorly soluble |
| Pgp substrate | |
| Log kp (cm/s) | -4.85 |
| 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 | 2.93 |
| Pharmacokinetic Properties (ADMETLab) | |
|---|---|
| Logs | -6.677 |
| Logd | 4.294 |
| Logp | 5.331 |
| F (20%) | 0.003 |
| F (30%) | 0.008 |
| Mdck | - |
| Ppb | 98.10% |
| Vdss | 1.379 |
| Fu | 1.98% |
| Cyp1a2-inh | 0.308 |
| Cyp1a2-sub | 0.95 |
| Cyp2c19-inh | 0.888 |
| Cyp2c19-sub | 0.869 |
| Cl | 3.458 |
| T12 | 0.045 |
| H-ht | 0.902 |
| Dili | 0.913 |
| Roa | 0.939 |
| Fdamdd | 0.826 |
| Skinsen | 0.263 |
| Ec | 0.003 |
| Ei | 0.01 |
| Respiratory | 0.698 |
| Bcf | 2.3 |
| Igc50 | 4.488 |
| Lc50 | 5.31 |
| Lc50dm | 5.053 |
| Nr-ar | 0.639 |
| Nr-ar-lbd | 0.005 |
| Nr-ahr | 0.366 |
| Nr-aromatase | 0.603 |
| Nr-er | 0.265 |
| Nr-er-lbd | 0.01 |
| Nr-ppar-gamma | 0.027 |
| Sr-are | 0.521 |
| Sr-atad5 | 0.008 |
| Sr-hse | 0.02 |
| Sr-mmp | 0.308 |
| Sr-p53 | 0.295 |
| Vol | 365.637 |
| Dense | 1.029 |
| Flex | 0.087 |
| Nstereo | 0 |
| Nongenotoxic carcinogenicity | 0 |
| Ld50 oral | 0 |
| Genotoxic carcinogenicity mutagenicity | 0 |
| Surechembl | 0 |
| Nonbiodegradable | 1 |
| Skin sensitization | 0 |
| Acute aquatic toxicity | - |
| Toxicophores | 2 |
| Qed | 0.686 |
| Synth | 2.61 |
| Fsp3 | 0.45 |
| Mce-18 | 56.138 |
| Natural product-likeness | -0.877 |
| Alarm nmr | 0 |
| Bms | 0 |
| Chelating | 0 |
| Pfizer | - |
| Gsk | Rejected |
| Goldentriangle | Accepted |