| General Information | |
|---|---|
| ZINC ID | ZINC000299827820 |
| Molecular Weight (Da) | 418 |
| SMILES | C=CCNC(=O)CCCCCCCOc1cc(O)cc(C(C)(C)CCCCCC)c1 |
| Molecular Formula | C26N1O3 |
| Action | Agonist |
| Physicochemical Details | |
|---|---|
| Molar Refractivity | 125.71 |
| HBA | 3 |
| HBD | 2 |
| Rotatable Bonds | 17 |
| Heavy Atoms | 30 |
| LogP | 7.298 |
| Activity (Ki) in nM | 7.413 |
| Polar Surface Area (PSA) | 58.56 |
| 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 | 0.862 |
| Pharmacokinetic Properties (SwissADME) | |
|---|---|
| Number of aromatic heavy atoms | 6 |
| Fraction csp3 | 0.65 |
| Ilogp | 5.12 |
| Xlogp3 | 7.96 |
| Wlogp | 6.66 |
| Mlogp | 4.43 |
| Silicos-it log p | 7.5 |
| Consensus log p | 6.34 |
| Esol log s | -6.4 |
| Esol solubility (mg/ml) | 0.000165 |
| Esol solubility (mol/l) | 0.00000039 |
| Esol class | Poorly sol |
| Ali log s | -9.04 |
| Ali solubility (mg/ml) | 0.00000038 |
| Ali solubility (mol/l) | 9.10E-10 |
| Ali class | Poorly sol |
| Silicos-it logsw | -8.39 |
| Silicos-it solubility (mg/ml) | 0.00000171 |
| Silicos-it solubility (mol/l) | 4.09E-09 |
| Silicos-it class | Poorly soluble |
| Pgp substrate | |
| Log kp (cm/s) | -3.2 |
| Lipinski number of violations | 1 |
| Ghose number of violations | 2 |
| 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 | 3.52 |
| Pharmacokinetic Properties (ADMETLab) | |
|---|---|
| Logs | -3.846 |
| Logd | 4.719 |
| Logp | 7.493 |
| F (20%) | 0.999 |
| F (30%) | 0.984 |
| Mdck | 1.08E-05 |
| Ppb | 0.9971 |
| Vdss | 0.659 |
| Fu | 0.0134 |
| Cyp1a2-inh | 0.205 |
| Cyp1a2-sub | 0.567 |
| Cyp2c19-inh | 0.777 |
| Cyp2c19-sub | 0.206 |
| Cl | 7.623 |
| T12 | 0.235 |
| H-ht | 0.158 |
| Dili | 0.021 |
| Roa | 0.047 |
| Fdamdd | 0.468 |
| Skinsen | 0.952 |
| Ec | 0.005 |
| Ei | 0.193 |
| Respiratory | 0.708 |
| Bcf | 1.277 |
| Igc50 | 5.349 |
| Lc50 | 4.987 |
| Lc50dm | 5.551 |
| Nr-ar | 0.041 |
| Nr-ar-lbd | 0.004 |
| Nr-ahr | 0.334 |
| Nr-aromatase | 0.141 |
| Nr-er | 0.763 |
| Nr-er-lbd | 0.008 |
| Nr-ppar-gamma | 0.11 |
| Sr-are | 0.721 |
| Sr-atad5 | 0.045 |
| Sr-hse | 0.518 |
| Sr-mmp | 0.951 |
| Sr-p53 | 0.192 |
| Vol | 473.881 |
| Dense | 0.881 |
| Flex | 2.25 |
| Nstereo | 0 |
| Nongenotoxic carcinogenicity | 0 |
| Ld50 oral | 0 |
| Genotoxic carcinogenicity mutagenicity | 0 |
| Surechembl | 0 |
| Nonbiodegradable | 0 |
| Skin sensitization | 2 |
| Acute aquatic toxicity | 0 |
| Toxicophores | 3 |
| Qed | 0.22 |
| Synth | 2.536 |
| Fsp3 | 0.654 |
| Mce-18 | 10 |
| Natural product-likeness | -0.057 |
| Alarm nmr | 1 |
| Bms | 0 |
| Chelating | 0 |
| Pfizer | 0 |
| Gsk | Rejected |
| Goldentriangle | Accepted |