| General Information | |
|---|---|
| ZINC ID | ZINC000096928370 |
| Molecular Weight (Da) | 326 |
| SMILES | CCCCn1c(CC)c(C)cc(C(=O)NCc2ccccc2)c1=O |
| Molecular Formula | C20N2O2 |
| Action | Agonist |
| Physicochemical Details | |
|---|---|
| Molar Refractivity | 97.212 |
| HBA | 2 |
| HBD | 1 |
| Rotatable Bonds | 7 |
| Heavy Atoms | 24 |
| LogP | 4.426 |
| Activity (Ki) in nM | 19.953 |
| Polar Surface Area (PSA) | 51.1 |
| 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 | 0 |
| Glucocorticoid receptor binding | - |
| Thyroid receptor binding | + |
| Androgen receptor binding | - |
| Plasma protein binding | 1.185238 |
| Pharmacokinetic Properties (SwissADME) | |
|---|---|
| Number of aromatic heavy atoms | 12 |
| Fraction csp3 | 0.4 |
| Ilogp | 3.32 |
| Xlogp3 | 3.89 |
| Wlogp | 3.3 |
| Mlogp | 3.06 |
| Silicos-it log p | 4.58 |
| Consensus log p | 3.63 |
| Esol log s | -4.16 |
| Esol solubility (mg/ml) | 0.0228 |
| Esol solubility (mol/l) | 0.0000697 |
| Esol class | Moderately |
| Ali log s | -4.66 |
| Ali solubility (mg/ml) | 0.00713 |
| Ali solubility (mol/l) | 0.0000218 |
| Ali class | Moderately |
| Silicos-it logsw | -6.79 |
| Silicos-it solubility (mg/ml) | 0.0000536 |
| Silicos-it solubility (mol/l) | 0.00000016 |
| Silicos-it class | Poorly soluble |
| Pgp substrate | |
| Log kp (cm/s) | -5.53 |
| 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 | 2.74 |
| Pharmacokinetic Properties (ADMETLab) | |
|---|---|
| Logs | -4.449 |
| Logd | 3.669 |
| Logp | 3.921 |
| F (20%) | 0.053 |
| F (30%) | 0.911 |
| Mdck | 2.12E-05 |
| Ppb | 0.9577 |
| Vdss | 0.945 |
| Fu | 0.0201 |
| Cyp1a2-inh | 0.629 |
| Cyp1a2-sub | 0.867 |
| Cyp2c19-inh | 0.85 |
| Cyp2c19-sub | 0.628 |
| Cl | 5.496 |
| T12 | 0.254 |
| H-ht | 0.628 |
| Dili | 0.277 |
| Roa | 0.11 |
| Fdamdd | 0.054 |
| Skinsen | 0.079 |
| Ec | 0.003 |
| Ei | 0.018 |
| Respiratory | 0.067 |
| Bcf | 1.06 |
| Igc50 | 4.188 |
| Lc50 | 5.049 |
| Lc50dm | 5.026 |
| Nr-ar | 0.155 |
| Nr-ar-lbd | 0.003 |
| Nr-ahr | 0.133 |
| Nr-aromatase | 0.028 |
| Nr-er | 0.118 |
| Nr-er-lbd | 0.008 |
| Nr-ppar-gamma | 0.011 |
| Sr-are | 0.06 |
| Sr-atad5 | 0.009 |
| Sr-hse | 0.053 |
| Sr-mmp | 0.043 |
| Sr-p53 | 0.008 |
| Vol | 358.482 |
| Dense | 0.91 |
| Flex | 0.571 |
| Nstereo | 0 |
| Nongenotoxic carcinogenicity | 0 |
| Ld50 oral | 0 |
| Genotoxic carcinogenicity mutagenicity | 0 |
| Surechembl | 0 |
| Nonbiodegradable | 1 |
| Skin sensitization | 1 |
| Acute aquatic toxicity | 0 |
| Toxicophores | 0 |
| Qed | 0.847 |
| Synth | 2.085 |
| Fsp3 | 0.4 |
| Mce-18 | 13 |
| Natural product-likeness | -1.243 |
| Alarm nmr | 0 |
| Bms | 0 |
| Chelating | 0 |
| Pfizer | 0 |
| Gsk | Accepted |
| Goldentriangle | Accepted |