| General Information | |
|---|---|
| ZINC ID | ZINC000096913499 |
| Molecular Weight (Da) | 357 |
| SMILES | CCCCCOc1ccccc1-c1cc(C(=O)NN2CCCCC2)no1 |
| Molecular Formula | C20N3O3 |
| Action | Agonist |
| Physicochemical Details | |
|---|---|
| Molar Refractivity | 98.758 |
| HBA | 5 |
| HBD | 1 |
| Rotatable Bonds | 8 |
| Heavy Atoms | 26 |
| LogP | 4.486 |
| Activity (Ki) in nM | 602.56 |
| Polar Surface Area (PSA) | 67.6 |
| 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 | 0.98890602 |
| Pharmacokinetic Properties (SwissADME) | |
|---|---|
| Number of aromatic heavy atoms | 11 |
| Fraction csp3 | 0.5 |
| Ilogp | 4.1 |
| Xlogp3 | 4.48 |
| Wlogp | 3.66 |
| Mlogp | 2.62 |
| Silicos-it log p | 3.58 |
| Consensus log p | 3.69 |
| Esol log s | -4.6 |
| Esol solubility (mg/ml) | 9.03E-03 |
| Esol solubility (mol/l) | 2.53E-05 |
| Esol class | Moderately |
| Ali log s | -5.62 |
| Ali solubility (mg/ml) | 8.58E-04 |
| Ali solubility (mol/l) | 2.40E-06 |
| Ali class | Moderately |
| Silicos-it logsw | -6.18 |
| Silicos-it solubility (mg/ml) | 2.35E-04 |
| Silicos-it solubility (mol/l) | 6.56E-07 |
| Silicos-it class | Poorly soluble |
| Pgp substrate | |
| Log kp (cm/s) | -5.3 |
| 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 | 3.7 |
| Pharmacokinetic Properties (ADMETLab) | |
|---|---|
| Logs | -4.938 |
| Logd | 4.128 |
| Logp | 4.374 |
| F (20%) | 0.028 |
| F (30%) | 0.096 |
| Mdck | 1.74E-05 |
| Ppb | 0.9744 |
| Vdss | 0.766 |
| Fu | 0.0207 |
| Cyp1a2-inh | 0.357 |
| Cyp1a2-sub | 0.794 |
| Cyp2c19-inh | 0.706 |
| Cyp2c19-sub | 0.702 |
| Cl | 4.996 |
| T12 | 0.058 |
| H-ht | 0.729 |
| Dili | 0.962 |
| Roa | 0.583 |
| Fdamdd | 0.112 |
| Skinsen | 0.059 |
| Ec | 0.003 |
| Ei | 0.021 |
| Respiratory | 0.926 |
| Bcf | 1.374 |
| Igc50 | 4.538 |
| Lc50 | 5.67 |
| Lc50dm | 4.669 |
| Nr-ar | 0.19 |
| Nr-ar-lbd | 0.004 |
| Nr-ahr | 0.978 |
| Nr-aromatase | 0.277 |
| Nr-er | 0.883 |
| Nr-er-lbd | 0.004 |
| Nr-ppar-gamma | 0.483 |
| Sr-are | 0.83 |
| Sr-atad5 | 0.814 |
| Sr-hse | 0.032 |
| Sr-mmp | 0.58 |
| Sr-p53 | 0.611 |
| Vol | 372.349 |
| Dense | 0.959 |
| Flex | 18 |
| Nstereo | 0.5 |
| Nongenotoxic carcinogenicity | 0 |
| Ld50 oral | 1 |
| Genotoxic carcinogenicity mutagenicity | 0 |
| Surechembl | 1 |
| Nonbiodegradable | 0 |
| Skin sensitization | 0 |
| Acute aquatic toxicity | 0 |
| Toxicophores | 0 |
| Qed | 0 |
| Synth | 0.722 |
| Fsp3 | 2.338 |
| Mce-18 | 0.5 |
| Natural product-likeness | 35 |
| Alarm nmr | -1.272 |
| Bms | 1 |
| Chelating | 0 |
| Pfizer | 0 |
| Gsk | Rejected |
| Goldentriangle | Rejected |