| General Information | |
|---|---|
| ZINC ID | ZINC000013675997 |
| Molecular Weight (Da) | 333 |
| SMILES | CCCCCc1cc(O)cc(OCCCCCC(=O)NC2CC2)c1 |
| Molecular Formula | C20N1O3 |
| Action | Agonist |
| Physicochemical Details | |
|---|---|
| Molar Refractivity | 96.33 |
| HBA | 3 |
| HBD | 2 |
| Rotatable Bonds | 12 |
| Heavy Atoms | 24 |
| LogP | 4.888 |
| Activity (Ki) in nM | 1288.25 |
| 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 | 1.10004401 |
| Pharmacokinetic Properties (SwissADME) | |
|---|---|
| Number of aromatic heavy atoms | 6 |
| Fraction csp3 | 0.65 |
| Ilogp | 3.68 |
| Xlogp3 | 4.83 |
| Wlogp | 4.28 |
| Mlogp | 2.85 |
| Silicos-it log p | 4.98 |
| Consensus log p | 4.12 |
| Esol log s | -4.28 |
| Esol solubility (mg/ml) | 0.0176 |
| Esol solubility (mol/l) | 0.0000528 |
| Esol class | Moderately |
| Ali log s | -5.79 |
| Ali solubility (mg/ml) | 0.000537 |
| Ali solubility (mol/l) | 0.00000161 |
| Ali class | Moderately |
| Silicos-it logsw | -6.16 |
| Silicos-it solubility (mg/ml) | 0.000229 |
| Silicos-it solubility (mol/l) | 0.00000068 |
| Silicos-it class | Poorly soluble |
| Pgp substrate | |
| Log kp (cm/s) | -4.9 |
| 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 | 2 |
| Synthetic accessibility | 2.71 |
| Pharmacokinetic Properties (ADMETLab) | |
|---|---|
| Logs | -4.02 |
| Logd | 4.087 |
| Logp | 4.784 |
| F (20%) | 0.996 |
| F (30%) | 0.999 |
| Mdck | - |
| Ppb | 96.61% |
| Vdss | 0.554 |
| Fu | 3.39% |
| Cyp1a2-inh | 0.86 |
| Cyp1a2-sub | 0.607 |
| Cyp2c19-inh | 0.947 |
| Cyp2c19-sub | 0.156 |
| Cl | 10.119 |
| T12 | 0.632 |
| H-ht | 0.275 |
| Dili | 0.039 |
| Roa | 0.282 |
| Fdamdd | 0.731 |
| Skinsen | 0.932 |
| Ec | 0.003 |
| Ei | 0.067 |
| Respiratory | 0.076 |
| Bcf | 0.541 |
| Igc50 | 4.566 |
| Lc50 | 4.708 |
| Lc50dm | 5.113 |
| Nr-ar | 0.331 |
| Nr-ar-lbd | 0.004 |
| Nr-ahr | 0.638 |
| Nr-aromatase | 0.089 |
| Nr-er | 0.788 |
| Nr-er-lbd | 0.009 |
| Nr-ppar-gamma | 0.86 |
| Sr-are | 0.516 |
| Sr-atad5 | 0.127 |
| Sr-hse | 0.547 |
| Sr-mmp | 0.927 |
| Sr-p53 | 0.584 |
| Vol | 364.185 |
| Dense | 0.915 |
| Flex | 1.3 |
| 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 | 0.559 |
| Synth | 2.104 |
| Fsp3 | 0.65 |
| Mce-18 | 24 |
| Natural product-likeness | -0.12 |
| Alarm nmr | 1 |
| Bms | 0 |
| Chelating | 0 |
| Pfizer | - |
| Gsk | Rejected |
| Goldentriangle | Accepted |