| General Information | |
|---|---|
| ZINC ID | ZINC000036294784 |
| Molecular Weight (Da) | 289 |
| SMILES | CCCCCCCC/C=C/C(=O)Nc1ccc(OC)cc1 |
| Molecular Formula | C18N1O2 |
| Action | Agonist |
| Physicochemical Details | |
|---|---|
| Molar Refractivity | 88.132 |
| HBA | 2 |
| HBD | 1 |
| Rotatable Bonds | 10 |
| Heavy Atoms | 21 |
| LogP | 5.121 |
| Activity (Ki) in nM | 2511.886 |
| Polar Surface Area (PSA) | 38.33 |
| 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 | 0.88275271 |
| Pharmacokinetic Properties (SwissADME) | |
|---|---|
| Number of aromatic heavy atoms | 6 |
| Fraction csp3 | 0.5 |
| Ilogp | 3.91 |
| Xlogp3 | 5.57 |
| Wlogp | 4.75 |
| Mlogp | 3.54 |
| Silicos-it log p | 4.72 |
| Consensus log p | 4.5 |
| Esol log s | -4.63 |
| Esol solubility (mg/ml) | 0.0068 |
| Esol solubility (mol/l) | 0.0000235 |
| Esol class | Moderately |
| Ali log s | -6.14 |
| Ali solubility (mg/ml) | 0.000212 |
| Ali solubility (mol/l) | 0.00000073 |
| Ali class | Poorly sol |
| Silicos-it logsw | -5.83 |
| Silicos-it solubility (mg/ml) | 0.000428 |
| Silicos-it solubility (mol/l) | 0.00000148 |
| Silicos-it class | Moderately soluble |
| Pgp substrate | |
| Log kp (cm/s) | -4.11 |
| Lipinski number of violations | 0 |
| Ghose number of violations | 0 |
| Veber number of violations | 1 |
| Egan number of violations | 0 |
| Muegge number of violations | 1 |
| Bioavailability score | 0.55 |
| Pains number of alerts | 0 |
| Brenk number of alerts | 1 |
| Leadlikeness number of violations | 2 |
| Synthetic accessibility | 2.63 |
| Pharmacokinetic Properties (ADMETLab) | |
|---|---|
| Logs | -5.439 |
| Logd | 4.257 |
| Logp | 5.33 |
| F (20%) | 0.015 |
| F (30%) | 0.407 |
| Mdck | 2.49E-05 |
| Ppb | 0.9736 |
| Vdss | 0.758 |
| Fu | 0.0296 |
| Cyp1a2-inh | 0.793 |
| Cyp1a2-sub | 0.779 |
| Cyp2c19-inh | 0.804 |
| Cyp2c19-sub | 0.19 |
| Cl | 9.984 |
| T12 | 0.37 |
| H-ht | 0.042 |
| Dili | 0.235 |
| Roa | 0.04 |
| Fdamdd | 0.027 |
| Skinsen | 0.957 |
| Ec | 0.056 |
| Ei | 0.902 |
| Respiratory | 0.158 |
| Bcf | 2.051 |
| Igc50 | 4.563 |
| Lc50 | 5.091 |
| Lc50dm | 5.351 |
| Nr-ar | 0.513 |
| Nr-ar-lbd | 0.007 |
| Nr-ahr | 0.871 |
| Nr-aromatase | 0.361 |
| Nr-er | 0.168 |
| Nr-er-lbd | 0.006 |
| Nr-ppar-gamma | 0.039 |
| Sr-are | 0.172 |
| Sr-atad5 | 0.149 |
| Sr-hse | 0.26 |
| Sr-mmp | 0.507 |
| Sr-p53 | 0.258 |
| Vol | 326.723 |
| Dense | 0.885 |
| Flex | 1.375 |
| Nstereo | 0 |
| Nongenotoxic carcinogenicity | 0 |
| Ld50 oral | 0 |
| Genotoxic carcinogenicity mutagenicity | 1 |
| Surechembl | 0 |
| Nonbiodegradable | 0 |
| Skin sensitization | 4 |
| Acute aquatic toxicity | 0 |
| Toxicophores | 1 |
| Qed | 0.489 |
| Synth | 1.962 |
| Fsp3 | 0.5 |
| Mce-18 | 6 |
| Natural product-likeness | 0.072 |
| Alarm nmr | 1 |
| Bms | 0 |
| Chelating | 0 |
| Pfizer | 0 |
| Gsk | Rejected |
| Goldentriangle | Accepted |