| General Information | |
|---|---|
| ZINC ID | ZINC000095577116 |
| Molecular Weight (Da) | 486 |
| SMILES | CCCCN(CCCC)c1ccc(C(NC(=O)Cc2ccccc2)NC(=O)Cc2ccccc2)cc1 |
| Molecular Formula | C31N3O2 |
| Action | Inverse Agonist |
| Physicochemical Details | |
|---|---|
| Molar Refractivity | 147.725 |
| HBA | 2 |
| HBD | 2 |
| Rotatable Bonds | 14 |
| Heavy Atoms | 36 |
| LogP | 6.567 |
| Activity (Ki) in nM | 218.776 |
| Polar Surface Area (PSA) | 61.44 |
| 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 | 1.18834114 |
| Pharmacokinetic Properties (SwissADME) | |
|---|---|
| Number of aromatic heavy atoms | 18 |
| Fraction csp3 | 0.35 |
| Ilogp | 3.82 |
| Xlogp3 | 6.3 |
| Wlogp | 5.49 |
| Mlogp | 4.52 |
| Silicos-it log p | 6.36 |
| Consensus log p | 5.3 |
| Esol log s | -6.13 |
| Esol solubility (mg/ml) | 3.57E-04 |
| Esol solubility (mol/l) | 7.34E-07 |
| Esol class | Poorly sol |
| Ali log s | -7.38 |
| Ali solubility (mg/ml) | 2.03E-05 |
| Ali solubility (mol/l) | 4.18E-08 |
| Ali class | Poorly sol |
| Silicos-it logsw | -10.67 |
| Silicos-it solubility (mg/ml) | 1.05E-08 |
| Silicos-it solubility (mol/l) | 2.15E-11 |
| Silicos-it class | Insoluble |
| Pgp substrate | |
| Log kp (cm/s) | -4.79 |
| Lipinski number of violations | 1 |
| Ghose number of violations | 3 |
| Veber number of violations | 1 |
| Egan number of violations | 0 |
| Muegge number of violations | 2 |
| Bioavailability score | 0.55 |
| Pains number of alerts | 1 |
| Brenk number of alerts | 1 |
| Leadlikeness number of violations | 3 |
| Synthetic accessibility | 3.31 |
| Pharmacokinetic Properties (ADMETLab) | |
|---|---|
| Logs | -5.086 |
| Logd | 4.868 |
| Logp | 5.613 |
| F (20%) | 0.988 |
| F (30%) | 0.221 |
| Mdck | 1.95E-05 |
| Ppb | 0.9883 |
| Vdss | 1.094 |
| Fu | 0.0079 |
| Cyp1a2-inh | 0.099 |
| Cyp1a2-sub | 0.133 |
| Cyp2c19-inh | 0.808 |
| Cyp2c19-sub | 0.286 |
| Cl | 9.064 |
| T12 | 0.637 |
| H-ht | 0.349 |
| Dili | 0.67 |
| Roa | 0.024 |
| Fdamdd | 0.04 |
| Skinsen | 0.63 |
| Ec | 0.003 |
| Ei | 0.011 |
| Respiratory | 0.013 |
| Bcf | 0.859 |
| Igc50 | 4.41 |
| Lc50 | 4.758 |
| Lc50dm | 5.117 |
| Nr-ar | 0.875 |
| Nr-ar-lbd | 0.082 |
| Nr-ahr | 0.162 |
| Nr-aromatase | 0.01 |
| Nr-er | 0.342 |
| Nr-er-lbd | 0.007 |
| Nr-ppar-gamma | 0.739 |
| Sr-are | 0.628 |
| Sr-atad5 | 0.043 |
| Sr-hse | 0.227 |
| Sr-mmp | 0.633 |
| Sr-p53 | 0.06 |
| Vol | 540.632 |
| Dense | 0.898 |
| Flex | 20 |
| Nstereo | 0.8 |
| Nongenotoxic carcinogenicity | 0 |
| Ld50 oral | 0 |
| Genotoxic carcinogenicity mutagenicity | 0 |
| Surechembl | 1 |
| Nonbiodegradable | 1 |
| Skin sensitization | 1 |
| Acute aquatic toxicity | 2 |
| Toxicophores | 0 |
| Qed | 1 |
| Synth | 0.283 |
| Fsp3 | 2.377 |
| Mce-18 | 0.355 |
| Natural product-likeness | 17 |
| Alarm nmr | -0.693 |
| Bms | 1 |
| Chelating | 1 |
| Pfizer | 2 |
| Gsk | Rejected |
| Goldentriangle | Rejected |