| General Information | |
|---|---|
| ZINC ID | ZINC000066260230 |
| Molecular Weight (Da) | 367 |
| SMILES | CCCCCn1cc(C(=O)NN2CCCCC2)c(=O)cc1-c1ccccc1 |
| Molecular Formula | C22N3O2 |
| Action | Inverse Agonist |
| Physicochemical Details | |
|---|---|
| Molar Refractivity | 106.678 |
| HBA | 3 |
| HBD | 1 |
| Rotatable Bonds | 7 |
| Heavy Atoms | 27 |
| LogP | 4.753 |
| Activity (Ki) in nM | 25.704 |
| Polar Surface Area (PSA) | 54.34 |
| 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 | 0.9883362 |
| Pharmacokinetic Properties (SwissADME) | |
|---|---|
| Number of aromatic heavy atoms | 12 |
| Fraction csp3 | 0.45 |
| Ilogp | 3.16 |
| Xlogp3 | 4.27 |
| Wlogp | 3.46 |
| Mlogp | 2.68 |
| Silicos-it log p | 3.77 |
| Consensus log p | 3.47 |
| Esol log s | -4.61 |
| Esol solubility (mg/ml) | 9.03E-03 |
| Esol solubility (mol/l) | 2.46E-05 |
| Esol class | Moderately |
| Ali log s | -5.12 |
| Ali solubility (mg/ml) | 2.77E-03 |
| Ali solubility (mol/l) | 7.53E-06 |
| Ali class | Moderately |
| Silicos-it logsw | -6.3 |
| Silicos-it solubility (mg/ml) | 1.83E-04 |
| Silicos-it solubility (mol/l) | 4.98E-07 |
| Silicos-it class | Poorly soluble |
| Pgp substrate | |
| Log kp (cm/s) | -5.51 |
| Lipinski number of violations | 0 |
| Ghose number of violations | 0 |
| Veber number of violations | 0 |
| Egan number of violations | 0 |
| Muegge number of violations | 0 |
| Bioavailability score | 0.55 |
| Pains number of alerts | 0 |
| Brenk number of alerts | 0 |
| Leadlikeness number of violations | 3 |
| Synthetic accessibility | 3.27 |
| Pharmacokinetic Properties (ADMETLab) | |
|---|---|
| Logs | -4.091 |
| Logd | 3.135 |
| Logp | 3.49 |
| F (20%) | 0.063 |
| F (30%) | 0.026 |
| Mdck | 2.10E-05 |
| Ppb | 0.9359 |
| Vdss | 1.455 |
| Fu | 0.0733 |
| Cyp1a2-inh | 0.144 |
| Cyp1a2-sub | 0.851 |
| Cyp2c19-inh | 0.586 |
| Cyp2c19-sub | 0.588 |
| Cl | 4.79 |
| T12 | 0.086 |
| H-ht | 0.562 |
| Dili | 0.79 |
| Roa | 0.622 |
| Fdamdd | 0.377 |
| Skinsen | 0.2 |
| Ec | 0.003 |
| Ei | 0.014 |
| Respiratory | 0.721 |
| Bcf | 0.823 |
| Igc50 | 4.403 |
| Lc50 | 5.177 |
| Lc50dm | 5.01 |
| Nr-ar | 0.022 |
| Nr-ar-lbd | 0.003 |
| Nr-ahr | 0.843 |
| Nr-aromatase | 0.92 |
| Nr-er | 0.488 |
| Nr-er-lbd | 0.009 |
| Nr-ppar-gamma | 0.043 |
| Sr-are | 0.529 |
| Sr-atad5 | 0.06 |
| Sr-hse | 0.687 |
| Sr-mmp | 0.687 |
| Sr-p53 | 0.502 |
| Vol | 395.514 |
| Dense | 0.928 |
| Flex | 20 |
| Nstereo | 0.4 |
| Nongenotoxic carcinogenicity | 0 |
| Ld50 oral | 1 |
| Genotoxic carcinogenicity mutagenicity | 0 |
| Surechembl | 1 |
| Nonbiodegradable | 0 |
| Skin sensitization | 1 |
| Acute aquatic toxicity | 0 |
| Toxicophores | 0 |
| Qed | 0 |
| Synth | 0.757 |
| Fsp3 | 2.468 |
| Mce-18 | 0.455 |
| Natural product-likeness | 37 |
| Alarm nmr | -0.632 |
| Bms | 0 |
| Chelating | 0 |
| Pfizer | 0 |
| Gsk | Rejected |
| Goldentriangle | Accepted |