| General Information | |
|---|---|
| ZINC ID | ZINC000199944858 |
| Molecular Weight (Da) | 399 |
| SMILES | CCCCCOc1cc(C(=O)N[C@@H]2CCc3cc(O)c(O)cc3C2)ccc1OC |
| Molecular Formula | C23N1O5 |
| Action | Agonist |
| Physicochemical Details | |
|---|---|
| Molar Refractivity | 111.272 |
| HBA | 5 |
| HBD | 3 |
| Rotatable Bonds | 8 |
| Heavy Atoms | 29 |
| LogP | 4.72 |
| Activity (Ki) in nM | 18.197 |
| 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 | 0.93970483 |
| Pharmacokinetic Properties (SwissADME) | |
|---|---|
| Number of aromatic heavy atoms | 12 |
| Fraction csp3 | 0.43 |
| Ilogp | 3.54 |
| Xlogp3 | 4.64 |
| Wlogp | 3.96 |
| Mlogp | 2.42 |
| Silicos-it log p | 4.28 |
| Consensus log p | 3.77 |
| Esol log s | -4.95 |
| Esol solubility (mg/ml) | 4.46E-03 |
| Esol solubility (mol/l) | 1.12E-05 |
| Esol class | Moderately |
| Ali log s | -6.21 |
| Ali solubility (mg/ml) | 2.44E-04 |
| Ali solubility (mol/l) | 6.10E-07 |
| Ali class | Poorly sol |
| Silicos-it logsw | -6.44 |
| Silicos-it solubility (mg/ml) | 1.45E-04 |
| Silicos-it solubility (mol/l) | 3.63E-07 |
| Silicos-it class | Poorly soluble |
| Pgp substrate | |
| Log kp (cm/s) | -5.44 |
| Lipinski number of violations | 0 |
| Ghose number of violations | 0 |
| Veber number of violations | 0 |
| Egan number of violations | 0 |
| Muegge number of violations | 0 |
| Bioavailability score | 0.55 |
| Pains number of alerts | 1 |
| Brenk number of alerts | 1 |
| Leadlikeness number of violations | 3 |
| Synthetic accessibility | 3.48 |
| Pharmacokinetic Properties (ADMETLab) | |
|---|---|
| Logs | -4.292 |
| Logd | 3.811 |
| Logp | 4.612 |
| F (20%) | 0.827 |
| F (30%) | 0.935 |
| Mdck | 2.14E-05 |
| Ppb | 0.9759 |
| Vdss | 0.745 |
| Fu | 0.031 |
| Cyp1a2-inh | 0.723 |
| Cyp1a2-sub | 0.803 |
| Cyp2c19-inh | 0.777 |
| Cyp2c19-sub | 0.07 |
| Cl | 7.342 |
| T12 | 0.704 |
| H-ht | 0.477 |
| Dili | 0.584 |
| Roa | 0.522 |
| Fdamdd | 0.844 |
| Skinsen | 0.871 |
| Ec | 0.003 |
| Ei | 0.012 |
| Respiratory | 0.121 |
| Bcf | 0.875 |
| Igc50 | 4.917 |
| Lc50 | 5.334 |
| Lc50dm | 5.538 |
| Nr-ar | 0.602 |
| Nr-ar-lbd | 0.118 |
| Nr-ahr | 0.855 |
| Nr-aromatase | 0.789 |
| Nr-er | 0.598 |
| Nr-er-lbd | 0.42 |
| Nr-ppar-gamma | 0.826 |
| Sr-are | 0.728 |
| Sr-atad5 | 0.27 |
| Sr-hse | 0.86 |
| Sr-mmp | 0.893 |
| Sr-p53 | 0.835 |
| Vol | 417.187 |
| Dense | 0.957 |
| Flex | 18 |
| Nstereo | 0.5 |
| Nongenotoxic carcinogenicity | 1 |
| Ld50 oral | 0 |
| Genotoxic carcinogenicity mutagenicity | 0 |
| Surechembl | 0 |
| Nonbiodegradable | 0 |
| Skin sensitization | 1 |
| Acute aquatic toxicity | 6 |
| Toxicophores | 0 |
| Qed | 2 |
| Synth | 0.462 |
| Fsp3 | 2.701 |
| Mce-18 | 0.435 |
| Natural product-likeness | 58.364 |
| Alarm nmr | -0.201 |
| Bms | 3 |
| Chelating | 0 |
| Pfizer | 6 |
| Gsk | Accepted |
| Goldentriangle | Rejected |