| General Information | |
|---|---|
| ZINC ID | ZINC000064573039 |
| Molecular Weight (Da) | 325 |
| SMILES | O=C(CCC(=O)NCCO)CCc1ccc(-c2ccccc2)cc1 |
| Molecular Formula | C20N1O3 |
| Action | Agonist |
| Physicochemical Details | |
|---|---|
| Molar Refractivity | 94.558 |
| HBA | 3 |
| HBD | 2 |
| Rotatable Bonds | 9 |
| Heavy Atoms | 24 |
| LogP | 2.314 |
| Activity (Ki) in nM | 2238.721 |
| Polar Surface Area (PSA) | 66.4 |
| 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 | 0.8531776 |
| Pharmacokinetic Properties (SwissADME) | |
|---|---|
| Number of aromatic heavy atoms | 12 |
| Fraction csp3 | 0.3 |
| Ilogp | 2.35 |
| Xlogp3 | 1.96 |
| Wlogp | 2.74 |
| Mlogp | 2.38 |
| Silicos-it log p | 4.33 |
| Consensus log p | 2.75 |
| Esol log s | -2.8 |
| Esol solubility (mg/ml) | 5.13E-01 |
| Esol solubility (mol/l) | 1.58E-03 |
| Esol class | Soluble |
| Ali log s | -2.98 |
| Ali solubility (mg/ml) | 3.41E-01 |
| Ali solubility (mol/l) | 1.05E-03 |
| Ali class | Soluble |
| Silicos-it logsw | -6.69 |
| Silicos-it solubility (mg/ml) | 6.60E-05 |
| Silicos-it solubility (mol/l) | 2.03E-07 |
| Silicos-it class | Poorly soluble |
| Pgp substrate | |
| Log kp (cm/s) | -6.89 |
| 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 | 1 |
| Synthetic accessibility | 2.21 |
| Pharmacokinetic Properties (ADMETLab) | |
|---|---|
| Logs | -2.931 |
| Logd | 2.015 |
| Logp | 1.849 |
| F (20%) | 0.944 |
| F (30%) | 0.641 |
| Mdck | 1.98E-05 |
| Ppb | 0.8043 |
| Vdss | 0.65 |
| Fu | 0.0801 |
| Cyp1a2-inh | 0.902 |
| Cyp1a2-sub | 0.084 |
| Cyp2c19-inh | 0.748 |
| Cyp2c19-sub | 0.062 |
| Cl | 8.084 |
| T12 | 0.862 |
| H-ht | 0.338 |
| Dili | 0.061 |
| Roa | 0.764 |
| Fdamdd | 0.05 |
| Skinsen | 0.553 |
| Ec | 0.003 |
| Ei | 0.025 |
| Respiratory | 0.026 |
| Bcf | 0.473 |
| Igc50 | 2.937 |
| Lc50 | 3.098 |
| Lc50dm | 5.012 |
| Nr-ar | 0.017 |
| Nr-ar-lbd | 0.007 |
| Nr-ahr | 0.145 |
| Nr-aromatase | 0.012 |
| Nr-er | 0.495 |
| Nr-er-lbd | 0.019 |
| Nr-ppar-gamma | 0.273 |
| Sr-are | 0.206 |
| Sr-atad5 | 0.1 |
| Sr-hse | 0.005 |
| Sr-mmp | 0.034 |
| Sr-p53 | 0.096 |
| Vol | 353.639 |
| Dense | 0.919 |
| Flex | 14 |
| Nstereo | 0.714 |
| Nongenotoxic carcinogenicity | 0 |
| Ld50 oral | 0 |
| Genotoxic carcinogenicity mutagenicity | 0 |
| Surechembl | 0 |
| Nonbiodegradable | 0 |
| Skin sensitization | 1 |
| Acute aquatic toxicity | 1 |
| Toxicophores | 0 |
| Qed | 1 |
| Synth | 0.745 |
| Fsp3 | 1.87 |
| Mce-18 | 0.3 |
| Natural product-likeness | 11 |
| Alarm nmr | -0.139 |
| Bms | 0 |
| Chelating | 0 |
| Pfizer | 1 |
| Gsk | Accepted |
| Goldentriangle | Accepted |