| General Information | |
|---|---|
| ZINC ID | ZINC000040938613 |
| Molecular Weight (Da) | 426 |
| SMILES | O=C1c2nn(-c3ccccc3Cl)c(-c3ccc(Cl)cc3)c2CCN1C1CCCC1 |
| Molecular Formula | C23Cl2N3O1 |
| Action | Antagonist |
| Physicochemical Details | |
|---|---|
| Molar Refractivity | 116.993 |
| HBA | 2 |
| HBD | 0 |
| Rotatable Bonds | 3 |
| Heavy Atoms | 29 |
| LogP | 6.181 |
| Activity (Ki) in nM | 23.9883 |
| 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 | 1.062 |
| Pharmacokinetic Properties (SwissADME) | |
|---|---|
| Number of aromatic heavy atoms | 17 |
| Fraction csp3 | 0.3 |
| Ilogp | 3.78 |
| Xlogp3 | 5.91 |
| Wlogp | 5.41 |
| Mlogp | 4.83 |
| Silicos-it log p | 5.16 |
| Consensus log p | 5.02 |
| Esol log s | -6.44 |
| Esol solubility (mg/ml) | 0.000154 |
| Esol solubility (mol/l) | 0.00000036 |
| Esol class | Poorly sol |
| Ali log s | -6.48 |
| Ali solubility (mg/ml) | 0.00014 |
| Ali solubility (mol/l) | 0.00000032 |
| Ali class | Poorly sol |
| Silicos-it logsw | -7.79 |
| Silicos-it solubility (mg/ml) | 0.00000696 |
| Silicos-it solubility (mol/l) | 1.63E-08 |
| Silicos-it class | Poorly soluble |
| Pgp substrate | |
| Log kp (cm/s) | -4.7 |
| 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 | 3.26 |
| Pharmacokinetic Properties (ADMETLab) | |
|---|---|
| Logs | -6.632 |
| Logd | 4.536 |
| Logp | 5.638 |
| F (20%) | 0.002 |
| F (30%) | 0.006 |
| Mdck | - |
| Ppb | 97.53% |
| Vdss | 1.038 |
| Fu | 1.77% |
| Cyp1a2-inh | 0.397 |
| Cyp1a2-sub | 0.773 |
| Cyp2c19-inh | 0.909 |
| Cyp2c19-sub | 0.375 |
| Cl | 2.894 |
| T12 | 0.022 |
| H-ht | 0.893 |
| Dili | 0.948 |
| Roa | 0.964 |
| Fdamdd | 0.276 |
| Skinsen | 0.056 |
| Ec | 0.003 |
| Ei | 0.011 |
| Respiratory | 0.15 |
| Bcf | 2.641 |
| Igc50 | 4.913 |
| Lc50 | 5.827 |
| Lc50dm | 5.429 |
| Nr-ar | 0.044 |
| Nr-ar-lbd | 0.023 |
| Nr-ahr | 0.539 |
| Nr-aromatase | 0.885 |
| Nr-er | 0.669 |
| Nr-er-lbd | 0.044 |
| Nr-ppar-gamma | 0.111 |
| Sr-are | 0.803 |
| Sr-atad5 | 0.079 |
| Sr-hse | 0.028 |
| Sr-mmp | 0.83 |
| Sr-p53 | 0.856 |
| Vol | 412.056 |
| Dense | 1.032 |
| Flex | 0.107 |
| 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 | 0.532 |
| Synth | 2.42 |
| Fsp3 | 0.304 |
| Mce-18 | 64.133 |
| Natural product-likeness | -1.008 |
| Alarm nmr | 0 |
| Bms | 0 |
| Chelating | 0 |
| Pfizer | - |
| Gsk | Rejected |
| Goldentriangle | Accepted |