| General Information | |
|---|---|
| ZINC ID | ZINC000028649170 |
| Molecular Weight (Da) | 366 |
| SMILES | CCCCCc1cc(O)cc(OCCCCCCCC(=O)NCCO)c1 |
| Molecular Formula | C21N1O4 |
| Action | Agonist |
| Physicochemical Details | |
|---|---|
| Molar Refractivity | 104.614 |
| HBA | 4 |
| HBD | 3 |
| Rotatable Bonds | 15 |
| Heavy Atoms | 26 |
| LogP | 4.772 |
| Activity (Ki) in nM | 389.045 |
| 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 | 0.82408636 |
| Pharmacokinetic Properties (SwissADME) | |
|---|---|
| Number of aromatic heavy atoms | 6 |
| Fraction csp3 | 0.67 |
| Ilogp | 3.85 |
| Xlogp3 | 4.68 |
| Wlogp | 3.95 |
| Mlogp | 2.63 |
| Silicos-it log p | 5.12 |
| Consensus log p | 4.05 |
| Esol log s | -4.17 |
| Esol solubility (mg/ml) | 0.0248 |
| Esol solubility (mol/l) | 0.0000677 |
| Esol class | Moderately |
| Ali log s | -6.06 |
| Ali solubility (mg/ml) | 0.000317 |
| Ali solubility (mol/l) | 0.00000086 |
| Ali class | Poorly sol |
| Silicos-it logsw | -6.59 |
| Silicos-it solubility (mg/ml) | 0.0000946 |
| Silicos-it solubility (mol/l) | 0.00000025 |
| Silicos-it class | Poorly soluble |
| Pgp substrate | |
| Log kp (cm/s) | -5.21 |
| 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 | 0 |
| Leadlikeness number of violations | 3 |
| Synthetic accessibility | 3 |
| Pharmacokinetic Properties (ADMETLab) | |
|---|---|
| Logs | -3.789 |
| Logd | 3.825 |
| Logp | 4.397 |
| F (20%) | 1 |
| F (30%) | 1 |
| Mdck | 3.08E-05 |
| Ppb | 0.9282 |
| Vdss | 0.683 |
| Fu | 0.0562 |
| Cyp1a2-inh | 0.787 |
| Cyp1a2-sub | 0.313 |
| Cyp2c19-inh | 0.817 |
| Cyp2c19-sub | 0.092 |
| Cl | 10.866 |
| T12 | 0.826 |
| H-ht | 0.148 |
| Dili | 0.029 |
| Roa | 0.021 |
| Fdamdd | 0.15 |
| Skinsen | 0.945 |
| Ec | 0.003 |
| Ei | 0.123 |
| Respiratory | 0.033 |
| Bcf | 0.596 |
| Igc50 | 4.878 |
| Lc50 | 4.621 |
| Lc50dm | 4.539 |
| Nr-ar | 0.038 |
| Nr-ar-lbd | 0.002 |
| Nr-ahr | 0.531 |
| Nr-aromatase | 0.277 |
| Nr-er | 0.507 |
| Nr-er-lbd | 0.006 |
| Nr-ppar-gamma | 0.189 |
| Sr-are | 0.547 |
| Sr-atad5 | 0.21 |
| Sr-hse | 0.658 |
| Sr-mmp | 0.898 |
| Sr-p53 | 0.87 |
| Vol | 398.828 |
| Dense | 0.916 |
| Flex | 2.286 |
| Nstereo | 0 |
| Nongenotoxic carcinogenicity | 0 |
| Ld50 oral | 0 |
| Genotoxic carcinogenicity mutagenicity | 0 |
| Surechembl | 0 |
| Nonbiodegradable | 0 |
| Skin sensitization | 1 |
| Acute aquatic toxicity | 0 |
| Toxicophores | 1 |
| Qed | 0.411 |
| Synth | 2.177 |
| Fsp3 | 0.667 |
| Mce-18 | 7 |
| Natural product-likeness | 0.144 |
| Alarm nmr | 1 |
| Bms | 0 |
| Chelating | 0 |
| Pfizer | 0 |
| Gsk | Rejected |
| Goldentriangle | Accepted |