| General Information | |
|---|---|
| ZINC ID | ZINC000040974532 |
| Molecular Weight (Da) | 388 |
| SMILES | CCCCCN1C(=O)/C(=NNC(=O)CN2CCOCC2)c2ccc(OC)cc21 |
| Molecular Formula | C20N4O4 |
| Action | Inverse Agonist |
| Physicochemical Details | |
|---|---|
| Molar Refractivity | 105.88 |
| HBA | 5 |
| HBD | 1 |
| Rotatable Bonds | 8 |
| Heavy Atoms | 28 |
| LogP | 1.896 |
| Activity (Ki) in nM | 13.183 |
| Polar Surface Area (PSA) | 83.47 |
| 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 | 0.69075894 |
| Pharmacokinetic Properties (SwissADME) | |
|---|---|
| Number of aromatic heavy atoms | 6 |
| Fraction csp3 | 0.55 |
| Ilogp | 2.9 |
| Xlogp3 | 2.7 |
| Wlogp | 0.62 |
| Mlogp | 0.67 |
| Silicos-it log p | 2.64 |
| Consensus log p | 1.9 |
| Esol log s | -3.51 |
| Esol solubility (mg/ml) | 1.19E-01 |
| Esol solubility (mol/l) | 3.06E-04 |
| Esol class | Soluble |
| Ali log s | -4.11 |
| Ali solubility (mg/ml) | 3.04E-02 |
| Ali solubility (mol/l) | 7.84E-05 |
| Ali class | Moderately |
| Silicos-it logsw | -4.86 |
| Silicos-it solubility (mg/ml) | 5.31E-03 |
| Silicos-it solubility (mol/l) | 1.37E-05 |
| Silicos-it class | Moderately soluble |
| Pgp substrate | |
| Log kp (cm/s) | -6.75 |
| 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 | 1 |
| Brenk number of alerts | 1 |
| Leadlikeness number of violations | 2 |
| Synthetic accessibility | 3.59 |
| Pharmacokinetic Properties (ADMETLab) | |
|---|---|
| Logs | -3.261 |
| Logd | 3.165 |
| Logp | 3.19 |
| F (20%) | 0.619 |
| F (30%) | 0.408 |
| Mdck | 2.91E-05 |
| Ppb | 0.9771 |
| Vdss | 1.226 |
| Fu | 0.0301 |
| Cyp1a2-inh | 0.713 |
| Cyp1a2-sub | 0.778 |
| Cyp2c19-inh | 0.604 |
| Cyp2c19-sub | 0.858 |
| Cl | 6.569 |
| T12 | 0.28 |
| H-ht | 0.167 |
| Dili | 0.454 |
| Roa | 0.234 |
| Fdamdd | 0.036 |
| Skinsen | 0.174 |
| Ec | 0.003 |
| Ei | 0.01 |
| Respiratory | 0.325 |
| Bcf | 0.738 |
| Igc50 | 2.713 |
| Lc50 | 3.806 |
| Lc50dm | 3.768 |
| Nr-ar | 0.006 |
| Nr-ar-lbd | 0.003 |
| Nr-ahr | 0.955 |
| Nr-aromatase | 0.008 |
| Nr-er | 0.236 |
| Nr-er-lbd | 0.041 |
| Nr-ppar-gamma | 0.012 |
| Sr-are | 0.501 |
| Sr-atad5 | 0.294 |
| Sr-hse | 0.007 |
| Sr-mmp | 0.227 |
| Sr-p53 | 0.042 |
| Vol | 392.136 |
| Dense | 0.99 |
| Flex | 18 |
| Nstereo | 0.5 |
| Nongenotoxic carcinogenicity | 0 |
| Ld50 oral | 0 |
| Genotoxic carcinogenicity mutagenicity | 0 |
| Surechembl | 1 |
| Nonbiodegradable | 0 |
| Skin sensitization | 2 |
| Acute aquatic toxicity | 0 |
| Toxicophores | 1 |
| Qed | 3 |
| Synth | 0.552 |
| Fsp3 | 2.842 |
| Mce-18 | 0.55 |
| Natural product-likeness | 38.387 |
| Alarm nmr | -1.124 |
| Bms | 2 |
| Chelating | 0 |
| Pfizer | 0 |
| Gsk | Accepted |
| Goldentriangle | Accepted |