| General Information | |
|---|---|
| ZINC ID | ZINC000072181497 |
| Molecular Weight (Da) | 319 |
| SMILES | CCCCCc1cc2cc(C(=O)OC)c(=O)[nH]c2c(O)c1OC |
| Molecular Formula | C17N1O5 |
| Action | Inverse Agonist |
| Physicochemical Details | |
|---|---|
| Molar Refractivity | 86.506 |
| HBA | 5 |
| HBD | 2 |
| Rotatable Bonds | 7 |
| Heavy Atoms | 23 |
| LogP | 3.596 |
| Activity (Ki) in nM | 0.014 |
| 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 | 0.8550238 |
| Pharmacokinetic Properties (SwissADME) | |
|---|---|
| Number of aromatic heavy atoms | 10 |
| Fraction csp3 | 0.41 |
| Ilogp | 3.29 |
| Xlogp3 | 3.43 |
| Wlogp | 2.76 |
| Mlogp | 1.97 |
| Silicos-it log p | 4.04 |
| Consensus log p | 3.1 |
| Esol log s | -3.84 |
| Esol solubility (mg/ml) | 4.61E-02 |
| Esol solubility (mol/l) | 1.44E-04 |
| Esol class | Soluble |
| Ali log s | -4.97 |
| Ali solubility (mg/ml) | 3.41E-03 |
| Ali solubility (mol/l) | 1.07E-05 |
| Ali class | Moderately |
| Silicos-it logsw | -5.22 |
| Silicos-it solubility (mg/ml) | 1.91E-03 |
| Silicos-it solubility (mol/l) | 5.98E-06 |
| Silicos-it class | Moderately soluble |
| Pgp substrate | |
| Log kp (cm/s) | -5.81 |
| 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 | 0 |
| Synthetic accessibility | 2.63 |
| Pharmacokinetic Properties (ADMETLab) | |
|---|---|
| Logs | -4.004 |
| Logd | 2.604 |
| Logp | 3.616 |
| F (20%) | 0.005 |
| F (30%) | 0.005 |
| Mdck | 1.82E-05 |
| Ppb | 0.9789 |
| Vdss | 0.383 |
| Fu | 0.0182 |
| Cyp1a2-inh | 0.962 |
| Cyp1a2-sub | 0.933 |
| Cyp2c19-inh | 0.867 |
| Cyp2c19-sub | 0.202 |
| Cl | 5.35 |
| T12 | 0.769 |
| H-ht | 0.066 |
| Dili | 0.921 |
| Roa | 0.049 |
| Fdamdd | 0.2 |
| Skinsen | 0.233 |
| Ec | 0.004 |
| Ei | 0.147 |
| Respiratory | 0.749 |
| Bcf | 0.616 |
| Igc50 | 3.647 |
| Lc50 | 4.147 |
| Lc50dm | 5.617 |
| Nr-ar | 0.007 |
| Nr-ar-lbd | 0.01 |
| Nr-ahr | 0.809 |
| Nr-aromatase | 0.445 |
| Nr-er | 0.18 |
| Nr-er-lbd | 0.049 |
| Nr-ppar-gamma | 0.624 |
| Sr-are | 0.457 |
| Sr-atad5 | 0.61 |
| Sr-hse | 0.656 |
| Sr-mmp | 0.615 |
| Sr-p53 | 0.923 |
| Vol | 324.604 |
| Dense | 0.983 |
| Flex | 13 |
| Nstereo | 0.538 |
| Nongenotoxic carcinogenicity | 0 |
| Ld50 oral | 0 |
| Genotoxic carcinogenicity mutagenicity | 0 |
| Surechembl | 0 |
| Nonbiodegradable | 0 |
| Skin sensitization | 1 |
| Acute aquatic toxicity | 4 |
| Toxicophores | 0 |
| Qed | 2 |
| Synth | 0.631 |
| Fsp3 | 2.512 |
| Mce-18 | 0.412 |
| Natural product-likeness | 14 |
| Alarm nmr | 0.204 |
| Bms | 3 |
| Chelating | 0 |
| Pfizer | 4 |
| Gsk | Accepted |
| Goldentriangle | Accepted |