| General Information | |
|---|---|
| ZINC ID | ZINC000095582066 |
| Molecular Weight (Da) | 429 |
| SMILES | CCCCCCCN(Cc1ccc(N(CC)CC)cc1)C(=O)Cc1ccc(Cl)cc1 |
| Molecular Formula | C26Cl1N2O1 |
| Action | Inverse Agonist |
| Physicochemical Details | |
|---|---|
| Molar Refractivity | 129.999 |
| HBA | 1 |
| HBD | 0 |
| Rotatable Bonds | 13 |
| Heavy Atoms | 30 |
| LogP | 7.084 |
| Activity (Ki) in nM | 691.831 |
| 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 | 0.94653046 |
| Pharmacokinetic Properties (SwissADME) | |
|---|---|
| Number of aromatic heavy atoms | 12 |
| Fraction csp3 | 0.5 |
| Ilogp | 4.52 |
| Xlogp3 | 7.17 |
| Wlogp | 6.58 |
| Mlogp | 5.32 |
| Silicos-it log p | 6.82 |
| Consensus log p | 6.08 |
| Esol log s | -6.39 |
| Esol solubility (mg/ml) | 1.75E-04 |
| Esol solubility (mol/l) | 4.08E-07 |
| Esol class | Poorly sol |
| Ali log s | -7.49 |
| Ali solubility (mg/ml) | 1.40E-05 |
| Ali solubility (mol/l) | 3.27E-08 |
| Ali class | Poorly sol |
| Silicos-it logsw | -9.26 |
| Silicos-it solubility (mg/ml) | 2.37E-07 |
| Silicos-it solubility (mol/l) | 5.53E-10 |
| Silicos-it class | Poorly soluble |
| Pgp substrate | |
| Log kp (cm/s) | -3.83 |
| Lipinski number of violations | 1 |
| Ghose number of violations | 2 |
| Veber number of violations | 1 |
| 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 | 2.9 |
| Pharmacokinetic Properties (ADMETLab) | |
|---|---|
| Logs | -7.264 |
| Logd | 4.907 |
| Logp | 7.157 |
| F (20%) | 0.005 |
| F (30%) | 0.192 |
| Mdck | 6.47E-06 |
| Ppb | 0.9937 |
| Vdss | 1.088 |
| Fu | 0.0112 |
| Cyp1a2-inh | 0.273 |
| Cyp1a2-sub | 0.849 |
| Cyp2c19-inh | 0.84 |
| Cyp2c19-sub | 0.08 |
| Cl | 9.747 |
| T12 | 0.075 |
| H-ht | 0.051 |
| Dili | 0.875 |
| Roa | 0.562 |
| Fdamdd | 0.093 |
| Skinsen | 0.894 |
| Ec | 0.003 |
| Ei | 0.022 |
| Respiratory | 0.888 |
| Bcf | 2.627 |
| Igc50 | 5.245 |
| Lc50 | 6.059 |
| Lc50dm | 6.52 |
| Nr-ar | 0.432 |
| Nr-ar-lbd | 0.007 |
| Nr-ahr | 0.257 |
| Nr-aromatase | 0.943 |
| Nr-er | 0.483 |
| Nr-er-lbd | 0.052 |
| Nr-ppar-gamma | 0.884 |
| Sr-are | 0.794 |
| Sr-atad5 | 0.006 |
| Sr-hse | 0.62 |
| Sr-mmp | 0.695 |
| Sr-p53 | 0.322 |
| Vol | 468.679 |
| Dense | 0.914 |
| Flex | 13 |
| Nstereo | 1.077 |
| Nongenotoxic carcinogenicity | 0 |
| Ld50 oral | 1 |
| Genotoxic carcinogenicity mutagenicity | 0 |
| Surechembl | 4 |
| Nonbiodegradable | 0 |
| Skin sensitization | 2 |
| Acute aquatic toxicity | 1 |
| Toxicophores | 1 |
| Qed | 1 |
| Synth | 0.33 |
| Fsp3 | 2.121 |
| Mce-18 | 0.5 |
| Natural product-likeness | 13 |
| Alarm nmr | -1.262 |
| Bms | 1 |
| Chelating | 0 |
| Pfizer | 1 |
| Gsk | Rejected |
| Goldentriangle | Rejected |