| General Information | |
|---|---|
| ZINC ID | ZINC000013683958 |
| Molecular Weight (Da) | 425 |
| SMILES | CCCCCOc1c(OC)ccc2cc(C(=O)NCCc3ccc(O)cc3)c(=O)[nH]c12 |
| Molecular Formula | C24N2O5 |
| Action | Inverse Agonist |
| Physicochemical Details | |
|---|---|
| Molar Refractivity | 119.316 |
| HBA | 5 |
| HBD | 3 |
| Rotatable Bonds | 10 |
| Heavy Atoms | 31 |
| LogP | 4.311 |
| Activity (Ki) in nM | 0.479 |
| Polar Surface Area (PSA) | 100.65 |
| 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 | 0.82521724 |
| Pharmacokinetic Properties (SwissADME) | |
|---|---|
| Number of aromatic heavy atoms | 16 |
| Fraction csp3 | 0.33 |
| Ilogp | 3.9 |
| Xlogp3 | 4.71 |
| Wlogp | 3.78 |
| Mlogp | 2.38 |
| Silicos-it log p | 5.22 |
| Consensus log p | 4 |
| Esol log s | -5.1 |
| Esol solubility (mg/ml) | 3.41E-03 |
| Esol solubility (mol/l) | 8.03E-06 |
| Esol class | Moderately |
| Ali log s | -6.55 |
| Ali solubility (mg/ml) | 1.19E-04 |
| Ali solubility (mol/l) | 2.80E-07 |
| Ali class | Poorly sol |
| Silicos-it logsw | -8.13 |
| Silicos-it solubility (mg/ml) | 3.12E-06 |
| Silicos-it solubility (mol/l) | 7.35E-09 |
| Silicos-it class | Poorly soluble |
| Pgp substrate | |
| Log kp (cm/s) | -5.55 |
| Lipinski number of violations | 0 |
| Ghose number of violations | 0 |
| Veber number of violations | 1 |
| 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 | 3.2 |
| Pharmacokinetic Properties (ADMETLab) | |
|---|---|
| Logs | -4.521 |
| Logd | 3.634 |
| Logp | 3.917 |
| F (20%) | 0.026 |
| F (30%) | 0.043 |
| Mdck | 1.70E-05 |
| Ppb | 0.9848 |
| Vdss | 0.528 |
| Fu | 0.011 |
| Cyp1a2-inh | 0.818 |
| Cyp1a2-sub | 0.633 |
| Cyp2c19-inh | 0.931 |
| Cyp2c19-sub | 0.076 |
| Cl | 6.809 |
| T12 | 0.726 |
| H-ht | 0.391 |
| Dili | 0.906 |
| Roa | 0.075 |
| Fdamdd | 0.553 |
| Skinsen | 0.199 |
| Ec | 0.003 |
| Ei | 0.012 |
| Respiratory | 0.12 |
| Bcf | 0.719 |
| Igc50 | 4.39 |
| Lc50 | 5.341 |
| Lc50dm | 5.784 |
| Nr-ar | 0.021 |
| Nr-ar-lbd | 0.005 |
| Nr-ahr | 0.848 |
| Nr-aromatase | 0.885 |
| Nr-er | 0.559 |
| Nr-er-lbd | 0.12 |
| Nr-ppar-gamma | 0.087 |
| Sr-are | 0.763 |
| Sr-atad5 | 0.8 |
| Sr-hse | 0.599 |
| Sr-mmp | 0.746 |
| Sr-p53 | 0.85 |
| Vol | 440.207 |
| Dense | 0.964 |
| Flex | 19 |
| Nstereo | 0.579 |
| Nongenotoxic carcinogenicity | 0 |
| Ld50 oral | 0 |
| Genotoxic carcinogenicity mutagenicity | 0 |
| Surechembl | 0 |
| Nonbiodegradable | 0 |
| Skin sensitization | 1 |
| Acute aquatic toxicity | 1 |
| Toxicophores | 0 |
| Qed | 2 |
| Synth | 0.43 |
| Fsp3 | 2.297 |
| Mce-18 | 0.333 |
| Natural product-likeness | 18 |
| Alarm nmr | -0.378 |
| Bms | 3 |
| Chelating | 0 |
| Pfizer | 1 |
| Gsk | Accepted |
| Goldentriangle | Rejected |