| General Information | |
|---|---|
| ZINC ID | ZINC000299829290 |
| Molecular Weight (Da) | 438 |
| SMILES | CCCCCc1cc(O)cc(OCCCCCCCCCCC(=O)NC(CO)CO)c1 |
| Molecular Formula | C25N1O5 |
| Action | Agonist |
| Physicochemical Details | |
|---|---|
| Molar Refractivity | 124.38 |
| HBA | 5 |
| HBD | 4 |
| Rotatable Bonds | 19 |
| Heavy Atoms | 31 |
| LogP | 5.63 |
| Activity (Ki) in nM | 537.032 |
| Polar Surface Area (PSA) | 99.02 |
| 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 | 0.77104097 |
| Pharmacokinetic Properties (SwissADME) | |
|---|---|
| Number of aromatic heavy atoms | 6 |
| Fraction csp3 | 0.72 |
| Ilogp | 4.49 |
| Xlogp3 | 5.69 |
| Wlogp | 4.48 |
| Mlogp | 2.67 |
| Silicos-it log p | 6.07 |
| Consensus log p | 4.68 |
| Esol log s | -4.96 |
| Esol solubility (mg/ml) | 4.79E-03 |
| Esol solubility (mol/l) | 1.09E-05 |
| Esol class | Moderately |
| Ali log s | -7.54 |
| Ali solubility (mg/ml) | 1.28E-05 |
| Ali solubility (mol/l) | 2.92E-08 |
| Ali class | Poorly sol |
| Silicos-it logsw | -7.21 |
| Silicos-it solubility (mg/ml) | 2.68E-05 |
| Silicos-it solubility (mol/l) | 6.12E-08 |
| Silicos-it class | Poorly soluble |
| Pgp substrate | |
| Log kp (cm/s) | -4.93 |
| Lipinski number of violations | 0 |
| Ghose number of violations | 1 |
| Veber number of violations | 1 |
| Egan number of violations | 0 |
| 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 | 3.55 |
| Pharmacokinetic Properties (ADMETLab) | |
|---|---|
| Logs | -3.702 |
| Logd | 3.955 |
| Logp | 5.075 |
| F (20%) | 0.975 |
| F (30%) | 0.994 |
| Mdck | 3.74E-05 |
| Ppb | 0.9494 |
| Vdss | 0.649 |
| Fu | 0.0197 |
| Cyp1a2-inh | 0.337 |
| Cyp1a2-sub | 0.161 |
| Cyp2c19-inh | 0.613 |
| Cyp2c19-sub | 0.078 |
| Cl | 9.412 |
| T12 | 0.791 |
| H-ht | 0.135 |
| Dili | 0.028 |
| Roa | 0.016 |
| Fdamdd | 0.086 |
| Skinsen | 0.94 |
| Ec | 0.003 |
| Ei | 0.053 |
| Respiratory | 0.026 |
| Bcf | 0.568 |
| Igc50 | 5.12 |
| Lc50 | 3.994 |
| Lc50dm | 4.473 |
| Nr-ar | 0.491 |
| Nr-ar-lbd | 0.002 |
| Nr-ahr | 0.427 |
| Nr-aromatase | 0.307 |
| Nr-er | 0.439 |
| Nr-er-lbd | 0.004 |
| Nr-ppar-gamma | 0.389 |
| Sr-are | 0.477 |
| Sr-atad5 | 0.017 |
| Sr-hse | 0.791 |
| Sr-mmp | 0.929 |
| Sr-p53 | 0.881 |
| Vol | 476.802 |
| Dense | 0.917 |
| Flex | 7 |
| Nstereo | 2.857 |
| Nongenotoxic carcinogenicity | 0 |
| Ld50 oral | 0 |
| Genotoxic carcinogenicity mutagenicity | 0 |
| Surechembl | 0 |
| Nonbiodegradable | 0 |
| Skin sensitization | 0 |
| Acute aquatic toxicity | 1 |
| Toxicophores | 0 |
| Qed | 1 |
| Synth | 0.239 |
| Fsp3 | 2.409 |
| Mce-18 | 0.72 |
| Natural product-likeness | 8 |
| Alarm nmr | 0.207 |
| Bms | 1 |
| Chelating | 1 |
| Pfizer | 1 |
| Gsk | Accepted |
| Goldentriangle | Rejected |