| General Information | |
|---|---|
| ZINC ID | ZINC000146842074 |
| Molecular Weight (Da) | 381 |
| SMILES | CCCCCOc1c(OC)ccc2c(=O)n(CCc3ccc(O)cc3)ccc12 |
| Molecular Formula | C23N1O4 |
| Action | Agonist |
| Physicochemical Details | |
|---|---|
| Molar Refractivity | 109.696 |
| HBA | 4 |
| HBD | 1 |
| Rotatable Bonds | 9 |
| Heavy Atoms | 28 |
| LogP | 5.168 |
| Activity (Ki) in nM | 3.715 |
| Polar Surface Area (PSA) | 60.69 |
| 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 | 0.86167943 |
| Pharmacokinetic Properties (SwissADME) | |
|---|---|
| Number of aromatic heavy atoms | 16 |
| Fraction csp3 | 0.35 |
| Ilogp | 4.02 |
| Xlogp3 | 4.85 |
| Wlogp | 4.53 |
| Mlogp | 3.18 |
| Silicos-it log p | 4.99 |
| Consensus log p | 4.31 |
| Esol log s | -5.09 |
| Esol solubility (mg/ml) | 3.10E-03 |
| Esol solubility (mol/l) | 8.14E-06 |
| Esol class | Moderately |
| Ali log s | -5.86 |
| Ali solubility (mg/ml) | 5.28E-04 |
| Ali solubility (mol/l) | 1.39E-06 |
| Ali class | Moderately |
| Silicos-it logsw | -7.35 |
| Silicos-it solubility (mg/ml) | 1.72E-05 |
| Silicos-it solubility (mol/l) | 4.51E-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 | 0 |
| 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 | 3 |
| Synthetic accessibility | 2.87 |
| Pharmacokinetic Properties (ADMETLab) | |
|---|---|
| Logs | -5.445 |
| Logd | 4.238 |
| Logp | 4.666 |
| F (20%) | 0.91 |
| F (30%) | 0.19 |
| Mdck | 1.53E-05 |
| Ppb | 0.9695 |
| Vdss | 0.632 |
| Fu | 0.0112 |
| Cyp1a2-inh | 0.749 |
| Cyp1a2-sub | 0.832 |
| Cyp2c19-inh | 0.935 |
| Cyp2c19-sub | 0.202 |
| Cl | 10.023 |
| T12 | 0.243 |
| H-ht | 0.168 |
| Dili | 0.722 |
| Roa | 0.087 |
| Fdamdd | 0.185 |
| Skinsen | 0.874 |
| Ec | 0.003 |
| Ei | 0.078 |
| Respiratory | 0.205 |
| Bcf | 1.558 |
| Igc50 | 5.008 |
| Lc50 | 5.787 |
| Lc50dm | 6.147 |
| Nr-ar | 0.435 |
| Nr-ar-lbd | 0.029 |
| Nr-ahr | 0.579 |
| Nr-aromatase | 0.914 |
| Nr-er | 0.585 |
| Nr-er-lbd | 0.88 |
| Nr-ppar-gamma | 0.018 |
| Sr-are | 0.84 |
| Sr-atad5 | 0.537 |
| Sr-hse | 0.807 |
| Sr-mmp | 0.884 |
| Sr-p53 | 0.831 |
| Vol | 405.761 |
| Dense | 0.939 |
| Flex | 18 |
| Nstereo | 0.5 |
| Nongenotoxic carcinogenicity | 0 |
| Ld50 oral | 0 |
| Genotoxic carcinogenicity mutagenicity | 0 |
| Surechembl | 0 |
| Nonbiodegradable | 0 |
| Skin sensitization | 1 |
| Acute aquatic toxicity | 1 |
| Toxicophores | 0 |
| Qed | 1 |
| Synth | 0.553 |
| Fsp3 | 2.197 |
| Mce-18 | 0.348 |
| Natural product-likeness | 17 |
| Alarm nmr | -0.158 |
| Bms | 2 |
| Chelating | 0 |
| Pfizer | 1 |
| Gsk | Rejected |
| Goldentriangle | Rejected |