| General Information | |
|---|---|
| ZINC ID | ZINC000040949590 |
| Molecular Weight (Da) | 364 |
| SMILES | O=C(CCCCCCCCCCOc1cc(O)cc(O)c1)NCC1CC1 |
| Molecular Formula | C21N1O4 |
| Action | Agonist |
| Physicochemical Details | |
|---|---|
| Molar Refractivity | 102.316 |
| HBA | 4 |
| HBD | 3 |
| Rotatable Bonds | 14 |
| Heavy Atoms | 26 |
| LogP | 4.922 |
| Activity (Ki) in nM | 10000 |
| Polar Surface Area (PSA) | 78.79 |
| 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 | 0.8693999 |
| Pharmacokinetic Properties (SwissADME) | |
|---|---|
| Number of aromatic heavy atoms | 6 |
| Fraction csp3 | 0.67 |
| Ilogp | 3.82 |
| Xlogp3 | 4.96 |
| Wlogp | 4.45 |
| Mlogp | 2.51 |
| Silicos-it log p | 4.8 |
| Consensus log p | 4.11 |
| Esol log s | -4.4 |
| Esol solubility (mg/ml) | 0.0145 |
| Esol solubility (mol/l) | 0.0000399 |
| Esol class | Moderately |
| Ali log s | -6.35 |
| Ali solubility (mg/ml) | 0.000161 |
| Ali solubility (mol/l) | 0.00000044 |
| Ali class | Poorly sol |
| Silicos-it logsw | -5.99 |
| Silicos-it solubility (mg/ml) | 0.000371 |
| Silicos-it solubility (mol/l) | 0.00000102 |
| Silicos-it class | Moderately soluble |
| Pgp substrate | |
| Log kp (cm/s) | -5 |
| Lipinski number of violations | 0 |
| Ghose number of violations | 0 |
| Veber number of violations | 1 |
| 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 | 3 |
| Synthetic accessibility | 2.77 |
| Pharmacokinetic Properties (ADMETLab) | |
|---|---|
| Logs | -3.572 |
| Logd | 3.96 |
| Logp | 4.51 |
| F (20%) | 1 |
| F (30%) | 1 |
| Mdck | 3.02E-05 |
| Ppb | 0.9688 |
| Vdss | 0.599 |
| Fu | 0.0264 |
| Cyp1a2-inh | 0.754 |
| Cyp1a2-sub | 0.282 |
| Cyp2c19-inh | 0.938 |
| Cyp2c19-sub | 0.067 |
| Cl | 10.795 |
| T12 | 0.813 |
| H-ht | 0.198 |
| Dili | 0.038 |
| Roa | 0.02 |
| Fdamdd | 0.663 |
| Skinsen | 0.955 |
| Ec | 0.004 |
| Ei | 0.302 |
| Respiratory | 0.118 |
| Bcf | 0.84 |
| Igc50 | 5.098 |
| Lc50 | 4.252 |
| Lc50dm | 5.02 |
| Nr-ar | 0.023 |
| Nr-ar-lbd | 0.002 |
| Nr-ahr | 0.855 |
| Nr-aromatase | 0.147 |
| Nr-er | 0.903 |
| Nr-er-lbd | 0.013 |
| Nr-ppar-gamma | 0.021 |
| Sr-are | 0.461 |
| Sr-atad5 | 0.397 |
| Sr-hse | 0.825 |
| Sr-mmp | 0.965 |
| Sr-p53 | 0.652 |
| Vol | 390.271 |
| Dense | 0.931 |
| Flex | 1.5 |
| Nstereo | 0 |
| Nongenotoxic carcinogenicity | 0 |
| Ld50 oral | 0 |
| Genotoxic carcinogenicity mutagenicity | 0 |
| Surechembl | 0 |
| Nonbiodegradable | 1 |
| Skin sensitization | 4 |
| Acute aquatic toxicity | 0 |
| Toxicophores | 1 |
| Qed | 0.425 |
| Synth | 2.234 |
| Fsp3 | 0.667 |
| Mce-18 | 23.886 |
| Natural product-likeness | -0.073 |
| Alarm nmr | 1 |
| Bms | 1 |
| Chelating | 0 |
| Pfizer | 0 |
| Gsk | Rejected |
| Goldentriangle | Accepted |