| General Information | |
|---|---|
| ZINC ID | ZINC000096929217 |
| Molecular Weight (Da) | 374 |
| SMILES | CCCCn1c2c(cc(C(=O)NC3CCN(C)CC3)c1=O)CCCCCC2 |
| Molecular Formula | C22N3O2 |
| Action | Agonist |
| Physicochemical Details | |
|---|---|
| Molar Refractivity | 110.052 |
| HBA | 2 |
| HBD | 1 |
| Rotatable Bonds | 5 |
| Heavy Atoms | 27 |
| LogP | 3.951 |
| Activity (Ki) in nM | 147.911 |
| 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 | 0.6540066 |
| Pharmacokinetic Properties (SwissADME) | |
|---|---|
| Number of aromatic heavy atoms | 6 |
| Fraction csp3 | 0.73 |
| Ilogp | 3.58 |
| Xlogp3 | 3.56 |
| Wlogp | 2.75 |
| Mlogp | 2.92 |
| Silicos-it log p | 3.75 |
| Consensus log p | 3.31 |
| Esol log s | -4.17 |
| Esol solubility (mg/ml) | 2.54E-02 |
| Esol solubility (mol/l) | 6.81E-05 |
| Esol class | Moderately |
| Ali log s | -4.39 |
| Ali solubility (mg/ml) | 1.53E-02 |
| Ali solubility (mol/l) | 4.11E-05 |
| Ali class | Moderately |
| Silicos-it logsw | -5.2 |
| Silicos-it solubility (mg/ml) | 2.36E-03 |
| Silicos-it solubility (mol/l) | 6.31E-06 |
| Silicos-it class | Moderately soluble |
| Pgp substrate | |
| Log kp (cm/s) | -6.05 |
| 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 | 2 |
| Synthetic accessibility | 3.5 |
| Pharmacokinetic Properties (ADMETLab) | |
|---|---|
| Logs | -4.282 |
| Logd | 3.424 |
| Logp | 3.817 |
| F (20%) | 0.822 |
| F (30%) | 0.542 |
| Mdck | 1.67E-05 |
| Ppb | 0.6377 |
| Vdss | 2.113 |
| Fu | 0.3672 |
| Cyp1a2-inh | 0.139 |
| Cyp1a2-sub | 0.944 |
| Cyp2c19-inh | 0.393 |
| Cyp2c19-sub | 0.903 |
| Cl | 5.13 |
| T12 | 0.053 |
| H-ht | 0.642 |
| Dili | 0.333 |
| Roa | 0.694 |
| Fdamdd | 0.903 |
| Skinsen | 0.403 |
| Ec | 0.003 |
| Ei | 0.009 |
| Respiratory | 0.562 |
| Bcf | 0.985 |
| Igc50 | 4.095 |
| Lc50 | 4.636 |
| Lc50dm | 4.795 |
| Nr-ar | 0.606 |
| Nr-ar-lbd | 0.002 |
| Nr-ahr | 0.082 |
| Nr-aromatase | 0.081 |
| Nr-er | 0.226 |
| Nr-er-lbd | 0.012 |
| Nr-ppar-gamma | 0.119 |
| Sr-are | 0.241 |
| Sr-atad5 | 0.006 |
| Sr-hse | 0.062 |
| Sr-mmp | 0.032 |
| Sr-p53 | 0.046 |
| Vol | 403.424 |
| Dense | 0.925 |
| Flex | 21 |
| Nstereo | 0.286 |
| Nongenotoxic carcinogenicity | 0 |
| Ld50 oral | 0 |
| Genotoxic carcinogenicity mutagenicity | 0 |
| Surechembl | 0 |
| Nonbiodegradable | 0 |
| Skin sensitization | 1 |
| Acute aquatic toxicity | 0 |
| Toxicophores | 0 |
| Qed | 0 |
| Synth | 0.863 |
| Fsp3 | 2.429 |
| Mce-18 | 0.727 |
| Natural product-likeness | 43.842 |
| Alarm nmr | -1.141 |
| Bms | 0 |
| Chelating | 0 |
| Pfizer | 0 |
| Gsk | Rejected |
| Goldentriangle | Accepted |