| General Information | |
|---|---|
| ZINC ID | ZINC000013761101 |
| Molecular Weight (Da) | 318 |
| SMILES | CCCCC/C=CC/C=CC/C=CC/C=CCCCC(=O)NC |
| Molecular Formula | C21N1O1 |
| Action | Agonist |
| Physicochemical Details | |
|---|---|
| Molar Refractivity | 106.673 |
| HBA | 1 |
| HBD | 1 |
| Rotatable Bonds | 14 |
| Heavy Atoms | 23 |
| LogP | 6.018 |
| Activity (Ki) in nM | 60.256 |
| Polar Surface Area (PSA) | 29.1 |
| 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 | - |
| Glucocorticoid receptor binding | + |
| Thyroid receptor binding | + |
| Androgen receptor binding | - |
| Plasma protein binding | 1.093 |
| Pharmacokinetic Properties (SwissADME) | |
|---|---|
| Number of aromatic heavy atoms | 0 |
| Fraction csp3 | 0.57 |
| Ilogp | 3.33 |
| Xlogp3 | 3.76 |
| Wlogp | 5.88 |
| Mlogp | 2.48 |
| Silicos-it log p | 4.38 |
| Consensus log p | 3.64 |
| Esol log s | -4.89 |
| Esol solubility (mg/ml) | 0.00562 |
| Esol solubility (mol/l) | 0.0000128 |
| Esol class | Moderately |
| Ali log s | -5.22 |
| Ali solubility (mg/ml) | 0.00261 |
| Ali solubility (mol/l) | 0.00000597 |
| Ali class | Moderately |
| Silicos-it logsw | -7.97 |
| Silicos-it solubility (mg/ml) | 0.00000474 |
| Silicos-it solubility (mol/l) | 1.08E-08 |
| Silicos-it class | Poorly soluble |
| Pgp substrate | |
| Log kp (cm/s) | -6.3 |
| 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 | 2 |
| Synthetic accessibility | 3.98 |
| Pharmacokinetic Properties (ADMETLab) | |
|---|---|
| Logs | -2.882 |
| Logd | 2.745 |
| Logp | 2.022 |
| F (20%) | 1 |
| F (30%) | 1 |
| Mdck | - |
| Ppb | 98.77% |
| Vdss | 2.114 |
| Fu | 1.14% |
| Cyp1a2-inh | 0.327 |
| Cyp1a2-sub | 0.939 |
| Cyp2c19-inh | 0.683 |
| Cyp2c19-sub | 0.721 |
| Cl | 4.003 |
| T12 | 0.941 |
| H-ht | 0.142 |
| Dili | 0.01 |
| Roa | 0.003 |
| Fdamdd | 0.221 |
| Skinsen | 0.96 |
| Ec | 0.004 |
| Ei | 0.066 |
| Respiratory | 0.905 |
| Bcf | 1.418 |
| Igc50 | 4.97 |
| Lc50 | 3.039 |
| Lc50dm | 4.278 |
| Nr-ar | 0.001 |
| Nr-ar-lbd | 0.003 |
| Nr-ahr | 0.004 |
| Nr-aromatase | 0.011 |
| Nr-er | 0.071 |
| Nr-er-lbd | 0.006 |
| Nr-ppar-gamma | 0.759 |
| Sr-are | 0.613 |
| Sr-atad5 | 0.008 |
| Sr-hse | 0.914 |
| Sr-mmp | 0.302 |
| Sr-p53 | 0.081 |
| Vol | 378.377 |
| Dense | 0.839 |
| Flex | 3 |
| Nstereo | 0 |
| Nongenotoxic carcinogenicity | 0 |
| Ld50 oral | 0 |
| Genotoxic carcinogenicity mutagenicity | 0 |
| Surechembl | 0 |
| Nonbiodegradable | 0 |
| Skin sensitization | 0 |
| Acute aquatic toxicity | - |
| Toxicophores | 0 |
| Qed | 0.315 |
| Synth | 2.824 |
| Fsp3 | 0.571 |
| Mce-18 | 0 |
| Natural product-likeness | 0.554 |
| Alarm nmr | 0 |
| Bms | 0 |
| Chelating | 0 |
| Pfizer | - |
| Gsk | Accepted |
| Goldentriangle | Accepted |