| General Information | |
|---|---|
| ZINC ID | ZINC000211053194 |
| Molecular Weight (Da) | 343 |
| SMILES | CCCCOc1cccc2cc(C(=O)NC3CCCCC3)c(=O)oc12 |
| Molecular Formula | C20N1O4 |
| Action | Agonist |
| Physicochemical Details | |
|---|---|
| Molar Refractivity | 94.547 |
| HBA | 4 |
| HBD | 1 |
| Rotatable Bonds | 6 |
| Heavy Atoms | 25 |
| LogP | 4.39 |
| Activity (Ki) in nM | 144.544 |
| Polar Surface Area (PSA) | 68.54 |
| 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 | 0.98439592 |
| Pharmacokinetic Properties (SwissADME) | |
|---|---|
| Number of aromatic heavy atoms | 10 |
| Fraction csp3 | 0.5 |
| Ilogp | 3.24 |
| Xlogp3 | 4.43 |
| Wlogp | 4.03 |
| Mlogp | 2.81 |
| Silicos-it log p | 4.38 |
| Consensus log p | 3.78 |
| Esol log s | -4.59 |
| Esol solubility (mg/ml) | 8.74E-03 |
| Esol solubility (mol/l) | 2.55E-05 |
| Esol class | Moderately |
| Ali log s | -5.59 |
| Ali solubility (mg/ml) | 8.88E-04 |
| Ali solubility (mol/l) | 2.58E-06 |
| Ali class | Moderately |
| Silicos-it logsw | -6.36 |
| Silicos-it solubility (mg/ml) | 1.52E-04 |
| Silicos-it solubility (mol/l) | 4.42E-07 |
| Silicos-it class | Poorly soluble |
| Pgp substrate | |
| Log kp (cm/s) | -5.25 |
| 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 | 0 |
| Brenk number of alerts | 1 |
| Leadlikeness number of violations | 1 |
| Synthetic accessibility | 3.4 |
| Pharmacokinetic Properties (ADMETLab) | |
|---|---|
| Logs | -5.202 |
| Logd | 3.895 |
| Logp | 4.251 |
| F (20%) | 0.018 |
| F (30%) | 0.825 |
| Mdck | 3.30E-05 |
| Ppb | 0.9816 |
| Vdss | 1.005 |
| Fu | 0.0264 |
| Cyp1a2-inh | 0.845 |
| Cyp1a2-sub | 0.282 |
| Cyp2c19-inh | 0.818 |
| Cyp2c19-sub | 0.188 |
| Cl | 3.174 |
| T12 | 0.143 |
| H-ht | 0.918 |
| Dili | 0.944 |
| Roa | 0.786 |
| Fdamdd | 0.341 |
| Skinsen | 0.275 |
| Ec | 0.003 |
| Ei | 0.015 |
| Respiratory | 0.168 |
| Bcf | 0.927 |
| Igc50 | 4.31 |
| Lc50 | 4.863 |
| Lc50dm | 4.513 |
| Nr-ar | 0.198 |
| Nr-ar-lbd | 0.004 |
| Nr-ahr | 0.822 |
| Nr-aromatase | 0.817 |
| Nr-er | 0.298 |
| Nr-er-lbd | 0.004 |
| Nr-ppar-gamma | 0.876 |
| Sr-are | 0.549 |
| Sr-atad5 | 0.11 |
| Sr-hse | 0.042 |
| Sr-mmp | 0.66 |
| Sr-p53 | 0.639 |
| Vol | 359.146 |
| Dense | 0.956 |
| Flex | 19 |
| Nstereo | 0.368 |
| Nongenotoxic carcinogenicity | 0 |
| Ld50 oral | 0 |
| Genotoxic carcinogenicity mutagenicity | 0 |
| Surechembl | 1 |
| Nonbiodegradable | 0 |
| Skin sensitization | 0 |
| Acute aquatic toxicity | 0 |
| Toxicophores | 0 |
| Qed | 1 |
| Synth | 0.635 |
| Fsp3 | 2.132 |
| Mce-18 | 0.5 |
| Natural product-likeness | 38.4 |
| Alarm nmr | -0.732 |
| Bms | 1 |
| Chelating | 0 |
| Pfizer | 0 |
| Gsk | Rejected |
| Goldentriangle | Rejected |