| General Information | |
|---|---|
| ZINC ID | ZINC000095584776 |
| Molecular Weight (Da) | 424 |
| SMILES | CCCCCCCN(Cc1ccc(N(CC)CC)cc1)C(=O)c1ccc(N(C)C)cc1 |
| Molecular Formula | C27N3O1 |
| Action | Inverse Agonist |
| Physicochemical Details | |
|---|---|
| Molar Refractivity | 135.074 |
| HBA | 1 |
| HBD | 0 |
| Rotatable Bonds | 13 |
| Heavy Atoms | 31 |
| LogP | 6.547 |
| Activity (Ki) in nM | 1288.25 |
| Polar Surface Area (PSA) | 26.79 |
| 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 | 0.86635142 |
| Pharmacokinetic Properties (SwissADME) | |
|---|---|
| Number of aromatic heavy atoms | 12 |
| Fraction csp3 | 0.52 |
| Ilogp | 5.05 |
| Xlogp3 | 6.73 |
| Wlogp | 6.06 |
| Mlogp | 4.74 |
| Silicos-it log p | 5.5 |
| Consensus log p | 5.62 |
| Esol log s | -6.07 |
| Esol solubility (mg/ml) | 3.62E-04 |
| Esol solubility (mol/l) | 8.53E-07 |
| Esol class | Poorly sol |
| Ali log s | -7.1 |
| Ali solubility (mg/ml) | 3.38E-05 |
| Ali solubility (mol/l) | 7.99E-08 |
| Ali class | Poorly sol |
| Silicos-it logsw | -8.35 |
| Silicos-it solubility (mg/ml) | 1.88E-06 |
| Silicos-it solubility (mol/l) | 4.45E-09 |
| Silicos-it class | Poorly soluble |
| Pgp substrate | |
| Log kp (cm/s) | -4.11 |
| Lipinski number of violations | 1 |
| Ghose number of violations | 3 |
| 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 | 2.83 |
| Pharmacokinetic Properties (ADMETLab) | |
|---|---|
| Logs | -6.788 |
| Logd | 4.617 |
| Logp | 6.61 |
| F (20%) | 0.1 |
| F (30%) | 0.63 |
| Mdck | 9.38E-06 |
| Ppb | 0.9798 |
| Vdss | 1.406 |
| Fu | 0.0204 |
| Cyp1a2-inh | 0.392 |
| Cyp1a2-sub | 0.926 |
| Cyp2c19-inh | 0.813 |
| Cyp2c19-sub | 0.157 |
| Cl | 4.852 |
| T12 | 0.13 |
| H-ht | 0.031 |
| Dili | 0.899 |
| Roa | 0.564 |
| Fdamdd | 0.046 |
| Skinsen | 0.773 |
| Ec | 0.003 |
| Ei | 0.067 |
| Respiratory | 0.99 |
| Bcf | 1.765 |
| Igc50 | 5.119 |
| Lc50 | 5.76 |
| Lc50dm | 6.104 |
| Nr-ar | 0.173 |
| Nr-ar-lbd | 0.014 |
| Nr-ahr | 0.357 |
| Nr-aromatase | 0.963 |
| Nr-er | 0.687 |
| Nr-er-lbd | 0.266 |
| Nr-ppar-gamma | 0.067 |
| Sr-are | 0.743 |
| Sr-atad5 | 0.021 |
| Sr-hse | 0.537 |
| Sr-mmp | 0.827 |
| Sr-p53 | 0.71 |
| Vol | 481.76 |
| Dense | 0.879 |
| Flex | 13 |
| Nstereo | 1.077 |
| 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 | 0.358 |
| Fsp3 | 2.183 |
| Mce-18 | 0.519 |
| Natural product-likeness | 14 |
| Alarm nmr | -1.204 |
| Bms | 1 |
| Chelating | 0 |
| Pfizer | 1 |
| Gsk | Rejected |
| Goldentriangle | Rejected |