| General Information | |
|---|---|
| ZINC ID | ZINC000095584803 |
| Molecular Weight (Da) | 387 |
| SMILES | CCCCCCCN(Cc1ccc(N(CC)CC)cc1)C(=O)C1CCCCC1 |
| Molecular Formula | C25N2O1 |
| Action | Inverse Agonist |
| Physicochemical Details | |
|---|---|
| Molar Refractivity | 121.675 |
| HBA | 1 |
| HBD | 0 |
| Rotatable Bonds | 12 |
| Heavy Atoms | 28 |
| LogP | 6.847 |
| Activity (Ki) in nM | 213.796 |
| 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 | 0.80797308 |
| Pharmacokinetic Properties (SwissADME) | |
|---|---|
| Number of aromatic heavy atoms | 6 |
| Fraction csp3 | 0.72 |
| Ilogp | 4.98 |
| Xlogp3 | 7.03 |
| Wlogp | 6.26 |
| Mlogp | 4.5 |
| Silicos-it log p | 5.85 |
| Consensus log p | 5.73 |
| Esol log s | -5.97 |
| Esol solubility (mg/ml) | 4.18E-04 |
| Esol solubility (mol/l) | 1.08E-06 |
| Esol class | Moderately |
| Ali log s | -7.34 |
| Ali solubility (mg/ml) | 1.76E-05 |
| Ali solubility (mol/l) | 4.56E-08 |
| Ali class | Poorly sol |
| Silicos-it logsw | -7.19 |
| Silicos-it solubility (mg/ml) | 2.48E-05 |
| Silicos-it solubility (mol/l) | 6.41E-08 |
| Silicos-it class | Poorly soluble |
| Pgp substrate | |
| Log kp (cm/s) | -3.67 |
| Lipinski number of violations | 1 |
| Ghose number of violations | 1 |
| 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 | 2.79 |
| Pharmacokinetic Properties (ADMETLab) | |
|---|---|
| Logs | -7.011 |
| Logd | 4.853 |
| Logp | 7.233 |
| F (20%) | 0.077 |
| F (30%) | 0.805 |
| Mdck | 8.55E-06 |
| Ppb | 0.984 |
| Vdss | 0.9 |
| Fu | 0.014 |
| Cyp1a2-inh | 0.164 |
| Cyp1a2-sub | 0.897 |
| Cyp2c19-inh | 0.66 |
| Cyp2c19-sub | 0.126 |
| Cl | 7.121 |
| T12 | 0.09 |
| H-ht | 0.056 |
| Dili | 0.69 |
| Roa | 0.28 |
| Fdamdd | 0.061 |
| Skinsen | 0.941 |
| Ec | 0.005 |
| Ei | 0.058 |
| Respiratory | 0.969 |
| Bcf | 1.756 |
| Igc50 | 5.298 |
| Lc50 | 5.597 |
| Lc50dm | 6.141 |
| Nr-ar | 0.216 |
| Nr-ar-lbd | 0.004 |
| Nr-ahr | 0.356 |
| Nr-aromatase | 0.97 |
| Nr-er | 0.42 |
| Nr-er-lbd | 0.099 |
| Nr-ppar-gamma | 0.291 |
| Sr-are | 0.766 |
| Sr-atad5 | 0.005 |
| Sr-hse | 0.731 |
| Sr-mmp | 0.735 |
| Sr-p53 | 0.249 |
| Vol | 444.081 |
| Dense | 0.87 |
| Flex | 13 |
| Nstereo | 1 |
| Nongenotoxic carcinogenicity | 0 |
| Ld50 oral | 0 |
| Genotoxic carcinogenicity mutagenicity | 0 |
| Surechembl | 4 |
| Nonbiodegradable | 0 |
| Skin sensitization | 1 |
| Acute aquatic toxicity | 1 |
| Toxicophores | 0 |
| Qed | 1 |
| Synth | 0.387 |
| Fsp3 | 2.179 |
| Mce-18 | 0.72 |
| Natural product-likeness | 27.349 |
| Alarm nmr | -1.11 |
| Bms | 1 |
| Chelating | 0 |
| Pfizer | 1 |
| Gsk | Rejected |
| Goldentriangle | Rejected |