| General Information | |
|---|---|
| ZINC ID | ZINC000211055940 |
| Molecular Weight (Da) | 357 |
| SMILES | CCCCCOc1cccc2cc(C(=O)NC3CCCCC3)c(=O)oc12 |
| Molecular Formula | C21N1O4 |
| Action | Agonist |
| Physicochemical Details | |
|---|---|
| Molar Refractivity | 99.148 |
| HBA | 4 |
| HBD | 1 |
| Rotatable Bonds | 7 |
| Heavy Atoms | 26 |
| LogP | 4.846 |
| Activity (Ki) in nM | 245.471 |
| 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 | 0.97226327 |
| Pharmacokinetic Properties (SwissADME) | |
|---|---|
| Number of aromatic heavy atoms | 10 |
| Fraction csp3 | 0.52 |
| Ilogp | 4.12 |
| Xlogp3 | 4.97 |
| Wlogp | 4.42 |
| Mlogp | 3.03 |
| Silicos-it log p | 4.78 |
| Consensus log p | 4.26 |
| Esol log s | -4.94 |
| Esol solubility (mg/ml) | 4.07E-03 |
| Esol solubility (mol/l) | 1.14E-05 |
| Esol class | Moderately |
| Ali log s | -6.15 |
| Ali solubility (mg/ml) | 2.54E-04 |
| Ali solubility (mol/l) | 7.11E-07 |
| Ali class | Poorly sol |
| Silicos-it logsw | -6.75 |
| Silicos-it solubility (mg/ml) | 6.36E-05 |
| Silicos-it solubility (mol/l) | 1.78E-07 |
| Silicos-it class | Poorly soluble |
| Pgp substrate | |
| Log kp (cm/s) | -4.95 |
| 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 | 3 |
| Synthetic accessibility | 3.52 |
| Pharmacokinetic Properties (ADMETLab) | |
|---|---|
| Logs | -5.503 |
| Logd | 4.081 |
| Logp | 4.837 |
| F (20%) | 0.057 |
| F (30%) | 0.861 |
| Mdck | 3.19E-05 |
| Ppb | 0.9863 |
| Vdss | 1.132 |
| Fu | 0.0221 |
| Cyp1a2-inh | 0.798 |
| Cyp1a2-sub | 0.243 |
| Cyp2c19-inh | 0.819 |
| Cyp2c19-sub | 0.176 |
| Cl | 3.065 |
| T12 | 0.114 |
| H-ht | 0.923 |
| Dili | 0.942 |
| Roa | 0.782 |
| Fdamdd | 0.323 |
| Skinsen | 0.327 |
| Ec | 0.003 |
| Ei | 0.015 |
| Respiratory | 0.191 |
| Bcf | 0.984 |
| Igc50 | 4.561 |
| Lc50 | 5.06 |
| Lc50dm | 4.633 |
| Nr-ar | 0.202 |
| Nr-ar-lbd | 0.004 |
| Nr-ahr | 0.813 |
| Nr-aromatase | 0.811 |
| Nr-er | 0.301 |
| Nr-er-lbd | 0.004 |
| Nr-ppar-gamma | 0.88 |
| Sr-are | 0.592 |
| Sr-atad5 | 0.097 |
| Sr-hse | 0.054 |
| Sr-mmp | 0.677 |
| Sr-p53 | 0.556 |
| Vol | 376.442 |
| Dense | 0.949 |
| Flex | 19 |
| Nstereo | 0.421 |
| 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 | 0.588 |
| Fsp3 | 2.147 |
| Mce-18 | 0.524 |
| Natural product-likeness | 38 |
| Alarm nmr | -0.646 |
| Bms | 1 |
| Chelating | 0 |
| Pfizer | 0 |
| Gsk | Rejected |
| Goldentriangle | Rejected |