| General Information | |
|---|---|
| ZINC ID | ZINC000028702478 |
| Molecular Weight (Da) | 428 |
| SMILES | CN(C(=O)c1cn(-c2ccc(Cl)cc2)c(-c2ccccc2Cl)n1)C1CCCCC1 |
| Molecular Formula | C23Cl2N3O1 |
| Action | Antagonist |
| Physicochemical Details | |
|---|---|
| Molar Refractivity | 115.991 |
| HBA | 2 |
| HBD | 0 |
| Rotatable Bonds | 4 |
| Heavy Atoms | 29 |
| LogP | 6.272 |
| Activity (Ki) in nM | 33.8844 |
| 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 | 1.101 |
| Pharmacokinetic Properties (SwissADME) | |
|---|---|
| Number of aromatic heavy atoms | 17 |
| Fraction csp3 | 0.3 |
| Ilogp | 4.04 |
| Xlogp3 | 6.19 |
| Wlogp | 6.25 |
| Mlogp | 4.69 |
| Silicos-it log p | 4.97 |
| Consensus log p | 5.23 |
| Esol log s | -6.5 |
| Esol solubility (mg/ml) | 0.000136 |
| Esol solubility (mol/l) | 0.00000031 |
| Esol class | Poorly sol |
| Ali log s | -6.78 |
| Ali solubility (mg/ml) | 0.0000719 |
| Ali solubility (mol/l) | 0.00000016 |
| Ali class | Poorly sol |
| Silicos-it logsw | -7.68 |
| Silicos-it solubility (mg/ml) | 0.00000893 |
| Silicos-it solubility (mol/l) | 2.08E-08 |
| Silicos-it class | Poorly soluble |
| Pgp substrate | |
| Log kp (cm/s) | -4.52 |
| Lipinski number of violations | 1 |
| Ghose number of violations | 1 |
| Veber number of violations | 0 |
| Egan number of violations | 1 |
| 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 | -6.709 |
| Logd | 4.314 |
| Logp | 5.76 |
| F (20%) | 0.002 |
| F (30%) | 0.005 |
| Mdck | - |
| Ppb | 97.61% |
| Vdss | 0.557 |
| Fu | 1.31% |
| Cyp1a2-inh | 0.635 |
| Cyp1a2-sub | 0.763 |
| Cyp2c19-inh | 0.883 |
| Cyp2c19-sub | 0.321 |
| Cl | 2.37 |
| T12 | 0.031 |
| H-ht | 0.758 |
| Dili | 0.944 |
| Roa | 0.651 |
| Fdamdd | 0.846 |
| Skinsen | 0.068 |
| Ec | 0.003 |
| Ei | 0.013 |
| Respiratory | 0.362 |
| Bcf | 2.821 |
| Igc50 | 4.903 |
| Lc50 | 5.615 |
| Lc50dm | 5.235 |
| Nr-ar | 0.026 |
| Nr-ar-lbd | 0.017 |
| Nr-ahr | 0.174 |
| Nr-aromatase | 0.733 |
| Nr-er | 0.656 |
| Nr-er-lbd | 0.055 |
| Nr-ppar-gamma | 0.006 |
| Sr-are | 0.819 |
| Sr-atad5 | 0.316 |
| Sr-hse | 0.008 |
| Sr-mmp | 0.746 |
| Sr-p53 | 0.57 |
| Vol | 420.613 |
| Dense | 1.015 |
| Flex | 0.208 |
| Nstereo | 0 |
| Nongenotoxic carcinogenicity | 1 |
| Ld50 oral | 0 |
| Genotoxic carcinogenicity mutagenicity | 0 |
| Surechembl | 0 |
| Nonbiodegradable | 2 |
| Skin sensitization | 0 |
| Acute aquatic toxicity | - |
| Toxicophores | 2 |
| Qed | 0.493 |
| Synth | 2.346 |
| Fsp3 | 0.304 |
| Mce-18 | 52.8 |
| Natural product-likeness | -1.406 |
| Alarm nmr | 0 |
| Bms | 0 |
| Chelating | 0 |
| Pfizer | - |
| Gsk | Rejected |
| Goldentriangle | Accepted |