| General Information | |
|---|---|
| ZINC ID | ZINC000095584067 |
| Molecular Weight (Da) | 399 |
| SMILES | CCN(CC)c1ccc(CN(C(=O)C2CCCCC2)c2ccc(Cl)cc2)cc1 |
| Molecular Formula | C24Cl1N2O1 |
| Action | Inverse Agonist |
| Physicochemical Details | |
|---|---|
| Molar Refractivity | 118.581 |
| HBA | 1 |
| HBD | 0 |
| Rotatable Bonds | 7 |
| Heavy Atoms | 28 |
| LogP | 6.39 |
| Activity (Ki) in nM | 162.181 |
| Polar Surface Area (PSA) | 23.55 |
| 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 | 1.15905547 |
| Pharmacokinetic Properties (SwissADME) | |
|---|---|
| Number of aromatic heavy atoms | 12 |
| Fraction csp3 | 0.46 |
| Ilogp | 4.35 |
| Xlogp3 | 6.34 |
| Wlogp | 6.15 |
| Mlogp | 4.79 |
| Silicos-it log p | 5.2 |
| Consensus log p | 5.37 |
| Esol log s | -6.1 |
| Esol solubility (mg/ml) | 3.19E-04 |
| Esol solubility (mol/l) | 8.00E-07 |
| Esol class | Poorly sol |
| Ali log s | -6.62 |
| Ali solubility (mg/ml) | 9.47E-05 |
| Ali solubility (mol/l) | 2.37E-07 |
| Ali class | Poorly sol |
| Silicos-it logsw | -7.5 |
| Silicos-it solubility (mg/ml) | 1.26E-05 |
| Silicos-it solubility (mol/l) | 3.16E-08 |
| Silicos-it class | Poorly soluble |
| Pgp substrate | |
| Log kp (cm/s) | -4.23 |
| 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 | 2 |
| Brenk number of alerts | 0 |
| Leadlikeness number of violations | 3 |
| Synthetic accessibility | 2.58 |
| Pharmacokinetic Properties (ADMETLab) | |
|---|---|
| Logs | -7.528 |
| Logd | 4.722 |
| Logp | 6.474 |
| F (20%) | 0.004 |
| F (30%) | 0.048 |
| Mdck | 6.99E-06 |
| Ppb | 0.9898 |
| Vdss | 1.134 |
| Fu | 0.0102 |
| Cyp1a2-inh | 0.355 |
| Cyp1a2-sub | 0.906 |
| Cyp2c19-inh | 0.783 |
| Cyp2c19-sub | 0.127 |
| Cl | 4.794 |
| T12 | 0.077 |
| H-ht | 0.056 |
| Dili | 0.902 |
| Roa | 0.817 |
| Fdamdd | 0.137 |
| Skinsen | 0.94 |
| Ec | 0.003 |
| Ei | 0.037 |
| Respiratory | 0.933 |
| Bcf | 2.762 |
| Igc50 | 5.184 |
| Lc50 | 5.919 |
| Lc50dm | 6.455 |
| Nr-ar | 0.288 |
| Nr-ar-lbd | 0.006 |
| Nr-ahr | 0.7 |
| Nr-aromatase | 0.971 |
| Nr-er | 0.566 |
| Nr-er-lbd | 0.156 |
| Nr-ppar-gamma | 0.481 |
| Sr-are | 0.907 |
| Sr-atad5 | 0.02 |
| Sr-hse | 0.729 |
| Sr-mmp | 0.919 |
| Sr-p53 | 0.871 |
| Vol | 425.53 |
| Dense | 0.936 |
| Flex | 19 |
| Nstereo | 0.421 |
| Nongenotoxic carcinogenicity | 0 |
| Ld50 oral | 1 |
| Genotoxic carcinogenicity mutagenicity | 0 |
| Surechembl | 4 |
| Nonbiodegradable | 0 |
| Skin sensitization | 2 |
| Acute aquatic toxicity | 2 |
| Toxicophores | 1 |
| Qed | 1 |
| Synth | 0.546 |
| Fsp3 | 2.138 |
| Mce-18 | 0.458 |
| Natural product-likeness | 39.829 |
| Alarm nmr | -1.458 |
| Bms | 1 |
| Chelating | 0 |
| Pfizer | 2 |
| Gsk | Rejected |
| Goldentriangle | Rejected |