| General Information | |
|---|---|
| ZINC ID | ZINC000064560812 |
| Molecular Weight (Da) | 307 |
| SMILES | O=C(/C=C/c1ccc2ccccc2c1)CCCC(=O)NC1CC1 |
| Molecular Formula | C20N1O2 |
| Action | Agonist |
| Physicochemical Details | |
|---|---|
| Molar Refractivity | 92.485 |
| HBA | 2 |
| HBD | 1 |
| Rotatable Bonds | 7 |
| Heavy Atoms | 23 |
| LogP | 3.059 |
| Activity (Ki) in nM | 2041.738 |
| Polar Surface Area (PSA) | 46.17 |
| 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 | 1.00092756 |
| Pharmacokinetic Properties (SwissADME) | |
|---|---|
| Number of aromatic heavy atoms | 10 |
| Fraction csp3 | 0.3 |
| Ilogp | 2.94 |
| Xlogp3 | 3.38 |
| Wlogp | 3.7 |
| Mlogp | 2.8 |
| Silicos-it log p | 4.66 |
| Consensus log p | 3.5 |
| Esol log s | -3.67 |
| Esol solubility (mg/ml) | 6.59E-02 |
| Esol solubility (mol/l) | 2.14E-04 |
| Esol class | Soluble |
| Ali log s | -4.03 |
| Ali solubility (mg/ml) | 2.88E-02 |
| Ali solubility (mol/l) | 9.37E-05 |
| Ali class | Moderately |
| Silicos-it logsw | -5.91 |
| Silicos-it solubility (mg/ml) | 3.77E-04 |
| Silicos-it solubility (mol/l) | 1.23E-06 |
| Silicos-it class | Moderately soluble |
| Pgp substrate | |
| Log kp (cm/s) | -5.78 |
| 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 | 1 |
| Leadlikeness number of violations | 1 |
| Synthetic accessibility | 2.52 |
| Pharmacokinetic Properties (ADMETLab) | |
|---|---|
| Logs | -4.653 |
| Logd | 3.262 |
| Logp | 3.142 |
| F (20%) | 0.626 |
| F (30%) | 0.989 |
| Mdck | 2.26E-05 |
| Ppb | 0.9628 |
| Vdss | 0.828 |
| Fu | 0.01 |
| Cyp1a2-inh | 0.94 |
| Cyp1a2-sub | 0.101 |
| Cyp2c19-inh | 0.677 |
| Cyp2c19-sub | 0.065 |
| Cl | 5.16 |
| T12 | 0.557 |
| H-ht | 0.372 |
| Dili | 0.234 |
| Roa | 0.601 |
| Fdamdd | 0.505 |
| Skinsen | 0.931 |
| Ec | 0.003 |
| Ei | 0.078 |
| Respiratory | 0.249 |
| Bcf | 0.42 |
| Igc50 | 4.117 |
| Lc50 | 4.74 |
| Lc50dm | 4.961 |
| Nr-ar | 0.026 |
| Nr-ar-lbd | 0.502 |
| Nr-ahr | 0.542 |
| Nr-aromatase | 0.087 |
| Nr-er | 0.743 |
| Nr-er-lbd | 0.071 |
| Nr-ppar-gamma | 0.891 |
| Sr-are | 0.653 |
| Sr-atad5 | 0.943 |
| Sr-hse | 0.192 |
| Sr-mmp | 0.121 |
| Sr-p53 | 0.733 |
| Vol | 336.292 |
| Dense | 0.913 |
| Flex | 17 |
| Nstereo | 0.471 |
| Nongenotoxic carcinogenicity | 0 |
| Ld50 oral | 1 |
| Genotoxic carcinogenicity mutagenicity | 0 |
| Surechembl | 2 |
| Nonbiodegradable | 0 |
| Skin sensitization | 1 |
| Acute aquatic toxicity | 3 |
| Toxicophores | 2 |
| Qed | 3 |
| Synth | 0.789 |
| Fsp3 | 2.089 |
| Mce-18 | 0.3 |
| Natural product-likeness | 33.462 |
| Alarm nmr | -0.168 |
| Bms | 1 |
| Chelating | 0 |
| Pfizer | 3 |
| Gsk | Rejected |
| Goldentriangle | Accepted |