| General Information | |
|---|---|
| ZINC ID | ZINC000299827866 |
| Molecular Weight (Da) | 404 |
| SMILES | CCCCCc1cc(O)cc(OCCCCCCCCCCCCNC2CC2)c1 |
| Molecular Formula | C26N1O2 |
| Action | Agonist |
| Physicochemical Details | |
|---|---|
| Molar Refractivity | 123.913 |
| HBA | 2 |
| HBD | 1 |
| Rotatable Bonds | 19 |
| Heavy Atoms | 29 |
| LogP | 8.242 |
| Activity (Ki) in nM | 831.764 |
| Polar Surface Area (PSA) | 41.49 |
| 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 | 1.04061341 |
| Pharmacokinetic Properties (SwissADME) | |
|---|---|
| Number of aromatic heavy atoms | 6 |
| Fraction csp3 | 0.77 |
| Ilogp | 5.74 |
| Xlogp3 | 8.76 |
| Wlogp | 7.09 |
| Mlogp | 4.66 |
| Silicos-it log p | 7.92 |
| Consensus log p | 6.84 |
| Esol log s | -6.76 |
| Esol solubility (mg/ml) | 0.0000701 |
| Esol solubility (mol/l) | 0.00000017 |
| Esol class | Poorly sol |
| Ali log s | -9.51 |
| Ali solubility (mg/ml) | 0.00000012 |
| Ali solubility (mol/l) | 3.07E-10 |
| Ali class | Poorly sol |
| Silicos-it logsw | -9 |
| Silicos-it solubility (mg/ml) | 0.0000004 |
| Silicos-it solubility (mol/l) | 1.01E-09 |
| Silicos-it class | Poorly soluble |
| Pgp substrate | |
| Log kp (cm/s) | -2.54 |
| 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 | 0 |
| Leadlikeness number of violations | 3 |
| Synthetic accessibility | 3.53 |
| Pharmacokinetic Properties (ADMETLab) | |
|---|---|
| Logs | -4.188 |
| Logd | 4.593 |
| Logp | 8.096 |
| F (20%) | 0.864 |
| F (30%) | 0.999 |
| Mdck | - |
| Ppb | 96.81% |
| Vdss | 2.029 |
| Fu | 1.61% |
| Cyp1a2-inh | 0.189 |
| Cyp1a2-sub | 0.273 |
| Cyp2c19-inh | 0.543 |
| Cyp2c19-sub | 0.267 |
| Cl | 6.53 |
| T12 | 0.08 |
| H-ht | 0.309 |
| Dili | 0.051 |
| Roa | 0.099 |
| Fdamdd | 0.49 |
| Skinsen | 0.966 |
| Ec | 0.018 |
| Ei | 0.073 |
| Respiratory | 0.945 |
| Bcf | 1.478 |
| Igc50 | 5.699 |
| Lc50 | 5.298 |
| Lc50dm | 5.605 |
| Nr-ar | 0.036 |
| Nr-ar-lbd | 0.003 |
| Nr-ahr | 0.201 |
| Nr-aromatase | 0.463 |
| Nr-er | 0.579 |
| Nr-er-lbd | 0.008 |
| Nr-ppar-gamma | 0.038 |
| Sr-are | 0.563 |
| Sr-atad5 | 0.015 |
| Sr-hse | 0.79 |
| Sr-mmp | 0.962 |
| Sr-p53 | 0.148 |
| Vol | 461.807 |
| Dense | 0.873 |
| Flex | 2.111 |
| Nstereo | 0 |
| Nongenotoxic carcinogenicity | 0 |
| Ld50 oral | 0 |
| Genotoxic carcinogenicity mutagenicity | 0 |
| Surechembl | 0 |
| Nonbiodegradable | 0 |
| Skin sensitization | 1 |
| Acute aquatic toxicity | - |
| Toxicophores | 2 |
| Qed | 0.241 |
| Synth | 2.257 |
| Fsp3 | 0.769 |
| Mce-18 | 21.304 |
| Natural product-likeness | 0.203 |
| Alarm nmr | 1 |
| Bms | 1 |
| Chelating | 0 |
| Pfizer | - |
| Gsk | Rejected |
| Goldentriangle | Accepted |