| General Information | |
|---|---|
| ZINC ID | ZINC000040952026 |
| Molecular Weight (Da) | 410 |
| SMILES | CCCCOc1cc(O)cc(OCCCCCCCCCCC(=O)NCCO)c1 |
| Molecular Formula | C23N1O5 |
| Action | Agonist |
| Physicochemical Details | |
|---|---|
| Molar Refractivity | 115.309 |
| HBA | 5 |
| HBD | 3 |
| Rotatable Bonds | 18 |
| Heavy Atoms | 29 |
| LogP | 5.142 |
| Activity (Ki) in nM | 2398.83 |
| Polar Surface Area (PSA) | 88.02 |
| 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 | 0.745 |
| Pharmacokinetic Properties (SwissADME) | |
|---|---|
| Number of aromatic heavy atoms | 6 |
| Fraction csp3 | 0.7 |
| Ilogp | 4.35 |
| Xlogp3 | 5.1 |
| Wlogp | 4.57 |
| Mlogp | 2.52 |
| Silicos-it log p | 5.54 |
| Consensus log p | 4.42 |
| Esol log s | -4.49 |
| Esol solubility (mg/ml) | 0.0132 |
| Esol solubility (mol/l) | 0.0000323 |
| Esol class | Moderately |
| Ali log s | -6.69 |
| Ali solubility (mg/ml) | 0.0000833 |
| Ali solubility (mol/l) | 0.0000002 |
| Ali class | Poorly sol |
| Silicos-it logsw | -7.1 |
| Silicos-it solubility (mg/ml) | 0.0000325 |
| Silicos-it solubility (mol/l) | 7.93E-08 |
| Silicos-it class | Poorly soluble |
| Pgp substrate | |
| Log kp (cm/s) | -5.18 |
| Lipinski number of violations | 0 |
| Ghose number of violations | 0 |
| 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 | 3.19 |
| Pharmacokinetic Properties (ADMETLab) | |
|---|---|
| Logs | -4.063 |
| Logd | 3.916 |
| Logp | 4.899 |
| F (20%) | 1 |
| F (30%) | 1 |
| Mdck | - |
| Ppb | 96.06% |
| Vdss | 0.665 |
| Fu | 4.64% |
| Cyp1a2-inh | 0.568 |
| Cyp1a2-sub | 0.199 |
| Cyp2c19-inh | 0.694 |
| Cyp2c19-sub | 0.082 |
| Cl | 11.142 |
| T12 | 0.75 |
| H-ht | 0.089 |
| Dili | 0.03 |
| Roa | 0.017 |
| Fdamdd | 0.062 |
| Skinsen | 0.947 |
| Ec | 0.003 |
| Ei | 0.097 |
| Respiratory | 0.042 |
| Bcf | 0.765 |
| Igc50 | 5.063 |
| Lc50 | 4.538 |
| Lc50dm | 4.604 |
| Nr-ar | 0.267 |
| Nr-ar-lbd | 0.003 |
| Nr-ahr | 0.796 |
| Nr-aromatase | 0.513 |
| Nr-er | 0.756 |
| Nr-er-lbd | 0.006 |
| Nr-ppar-gamma | 0.152 |
| Sr-are | 0.727 |
| Sr-atad5 | 0.566 |
| Sr-hse | 0.74 |
| Sr-mmp | 0.922 |
| Sr-p53 | 0.908 |
| Vol | 442.21 |
| Dense | 0.926 |
| Flex | 2.714 |
| Nstereo | 0 |
| Nongenotoxic carcinogenicity | 0 |
| Ld50 oral | 0 |
| Genotoxic carcinogenicity mutagenicity | 0 |
| Surechembl | 0 |
| Nonbiodegradable | 0 |
| Skin sensitization | 1 |
| Acute aquatic toxicity | - |
| Toxicophores | 1 |
| Qed | 0.309 |
| Synth | 2.251 |
| Fsp3 | 0.696 |
| Mce-18 | 7 |
| Natural product-likeness | -0.042 |
| Alarm nmr | 1 |
| Bms | 1 |
| Chelating | 0 |
| Pfizer | - |
| Gsk | Rejected |
| Goldentriangle | Accepted |