| General Information | |
|---|---|
| ZINC ID | ZINC000072178530 |
| Molecular Weight (Da) | 291 |
| SMILES | CCCCOc1c(OC)ccc2cc(C(=O)O)c(=O)[nH]c12 |
| Molecular Formula | C15N1O5 |
| Action | Inverse Agonist |
| Physicochemical Details | |
|---|---|
| Molar Refractivity | 76.934 |
| HBA | 3 |
| HBD | 1 |
| Rotatable Bonds | 6 |
| Heavy Atoms | 21 |
| LogP | 2.613 |
| Activity (Ki) in nM | 0.032 |
| Polar Surface Area (PSA) | 88.62 |
| 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 | 0.74456685 |
| Pharmacokinetic Properties (SwissADME) | |
|---|---|
| Number of aromatic heavy atoms | 10 |
| Fraction csp3 | 0.33 |
| Ilogp | 2.1 |
| Xlogp3 | 2.81 |
| Wlogp | 2.41 |
| Mlogp | 1.48 |
| Silicos-it log p | 3.12 |
| Consensus log p | 2.39 |
| Esol log s | -3.37 |
| Esol solubility (mg/ml) | 1.23E-01 |
| Esol solubility (mol/l) | 4.24E-04 |
| Esol class | Soluble |
| Ali log s | -4.33 |
| Ali solubility (mg/ml) | 1.37E-02 |
| Ali solubility (mol/l) | 4.70E-05 |
| Ali class | Moderately |
| Silicos-it logsw | -4.45 |
| Silicos-it solubility (mg/ml) | 1.05E-02 |
| Silicos-it solubility (mol/l) | 3.59E-05 |
| Silicos-it class | Moderately soluble |
| Pgp substrate | |
| Log kp (cm/s) | -6.08 |
| 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 | 0.56 |
| Pains number of alerts | 0 |
| Brenk number of alerts | 0 |
| Leadlikeness number of violations | 0 |
| Synthetic accessibility | 2.43 |
| Pharmacokinetic Properties (ADMETLab) | |
|---|---|
| Logs | -3.52 |
| Logd | 1.319 |
| Logp | 2.464 |
| F (20%) | 0.005 |
| F (30%) | 0.003 |
| Mdck | 1.07E-05 |
| Ppb | 0.8656 |
| Vdss | 0.426 |
| Fu | 0.0626 |
| Cyp1a2-inh | 0.317 |
| Cyp1a2-sub | 0.904 |
| Cyp2c19-inh | 0.128 |
| Cyp2c19-sub | 0.062 |
| Cl | 4.539 |
| T12 | 0.853 |
| H-ht | 0.171 |
| Dili | 0.985 |
| Roa | 0.085 |
| Fdamdd | 0.03 |
| Skinsen | 0.119 |
| Ec | 0.003 |
| Ei | 0.121 |
| Respiratory | 0.818 |
| Bcf | 0.35 |
| Igc50 | 2.623 |
| Lc50 | 3.474 |
| Lc50dm | 3.79 |
| Nr-ar | 0.017 |
| Nr-ar-lbd | 0.008 |
| Nr-ahr | 0.612 |
| Nr-aromatase | 0.012 |
| Nr-er | 0.111 |
| Nr-er-lbd | 0.006 |
| Nr-ppar-gamma | 0.064 |
| Sr-are | 0.182 |
| Sr-atad5 | 0.325 |
| Sr-hse | 0.153 |
| Sr-mmp | 0.178 |
| Sr-p53 | 0.257 |
| Vol | 290.012 |
| Dense | 1.004 |
| Flex | 13 |
| Nstereo | 0.462 |
| 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 | 0.798 |
| Fsp3 | 2.168 |
| Mce-18 | 0.333 |
| Natural product-likeness | 13 |
| Alarm nmr | -0.265 |
| Bms | 2 |
| Chelating | 0 |
| Pfizer | 1 |
| Gsk | Accepted |
| Goldentriangle | Accepted |