| General Information | |
|---|---|
| ZINC ID | ZINC000036294786 |
| Molecular Weight (Da) | 416 |
| SMILES | CCCCCCCC/C=CCCCCCCCC(=O)NCCc1ccc(OC)cc1 |
| Molecular Formula | C27N1O2 |
| Action | Agonist |
| Physicochemical Details | |
|---|---|
| Molar Refractivity | 129.952 |
| HBA | 2 |
| HBD | 1 |
| Rotatable Bonds | 19 |
| Heavy Atoms | 30 |
| LogP | 8.327 |
| Activity (Ki) in nM | 301.995 |
| 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 | - |
| Glucocorticoid receptor binding | - |
| Thyroid receptor binding | + |
| Androgen receptor binding | + |
| Plasma protein binding | 0.88816839 |
| Pharmacokinetic Properties (SwissADME) | |
|---|---|
| Number of aromatic heavy atoms | 6 |
| Fraction csp3 | 0.67 |
| Ilogp | 5.54 |
| Xlogp3 | 8.95 |
| Wlogp | 7.39 |
| Mlogp | 5.22 |
| Silicos-it log p | 8.53 |
| Consensus log p | 7.13 |
| Esol log s | -6.88 |
| Esol solubility (mg/ml) | 0.0000543 |
| Esol solubility (mol/l) | 0.00000013 |
| Esol class | Poorly sol |
| Ali log s | -9.64 |
| Ali solubility (mg/ml) | 9.44E-08 |
| Ali solubility (mol/l) | 2.27E-10 |
| Ali class | Poorly sol |
| Silicos-it logsw | -9.39 |
| Silicos-it solubility (mg/ml) | 0.00000017 |
| Silicos-it solubility (mol/l) | 4.10E-10 |
| Silicos-it class | Poorly soluble |
| Pgp substrate | |
| Log kp (cm/s) | -2.48 |
| Lipinski number of violations | 1 |
| Ghose number of violations | 3 |
| Veber number of violations | 1 |
| Egan number of violations | 1 |
| Muegge number of violations | 2 |
| Bioavailability score | 0.55 |
| Pains number of alerts | 0 |
| Brenk number of alerts | 1 |
| Leadlikeness number of violations | 3 |
| Synthetic accessibility | 3.33 |
| Pharmacokinetic Properties (ADMETLab) | |
|---|---|
| Logs | -3.1 |
| Logd | 4.814 |
| Logp | 7.302 |
| F (20%) | 0.985 |
| F (30%) | 0.999 |
| Mdck | - |
| Ppb | 99.28% |
| Vdss | 2.341 |
| Fu | 0.58% |
| Cyp1a2-inh | 0.123 |
| Cyp1a2-sub | 0.654 |
| Cyp2c19-inh | 0.55 |
| Cyp2c19-sub | 0.135 |
| Cl | 5.445 |
| T12 | 0.69 |
| H-ht | 0.293 |
| Dili | 0.05 |
| Roa | 0.046 |
| Fdamdd | 0.196 |
| Skinsen | 0.968 |
| Ec | 0.003 |
| Ei | 0.06 |
| Respiratory | 0.826 |
| Bcf | 1.184 |
| Igc50 | 5.618 |
| Lc50 | 3.507 |
| Lc50dm | 5.89 |
| Nr-ar | 0.016 |
| Nr-ar-lbd | 0.003 |
| Nr-ahr | 0.017 |
| Nr-aromatase | 0.076 |
| Nr-er | 0.376 |
| Nr-er-lbd | 0.011 |
| Nr-ppar-gamma | 0.234 |
| Sr-are | 0.482 |
| Sr-atad5 | 0.371 |
| Sr-hse | 0.705 |
| Sr-mmp | 0.454 |
| Sr-p53 | 0.038 |
| Vol | 482.387 |
| Dense | 0.861 |
| Flex | 2.5 |
| 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 | 0.189 |
| Synth | 2.124 |
| Fsp3 | 0.667 |
| Mce-18 | 6 |
| Natural product-likeness | 0.099 |
| Alarm nmr | 1 |
| Bms | 0 |
| Chelating | 0 |
| Pfizer | - |
| Gsk | Rejected |
| Goldentriangle | Accepted |