| General Information | |
|---|---|
| ZINC ID | ZINC000013683970 |
| Molecular Weight (Da) | 426 |
| SMILES | CCCCCOc1c(OC)ccc2cc(C(=O)NCc3ccc(O)c(O)c3)c(=O)[nH]c12 |
| Molecular Formula | C23N2O6 |
| Action | Inverse Agonist |
| Physicochemical Details | |
|---|---|
| Molar Refractivity | 116.255 |
| HBA | 6 |
| HBD | 4 |
| Rotatable Bonds | 9 |
| Heavy Atoms | 31 |
| LogP | 3.722 |
| Activity (Ki) in nM | 3981.072 |
| Polar Surface Area (PSA) | 120.88 |
| 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 | 0.84328359 |
| Pharmacokinetic Properties (SwissADME) | |
|---|---|
| Number of aromatic heavy atoms | 16 |
| Fraction csp3 | 0.3 |
| Ilogp | 3.31 |
| Xlogp3 | 3.89 |
| Wlogp | 3.3 |
| Mlogp | 1.65 |
| Silicos-it log p | 4.35 |
| Consensus log p | 3.3 |
| Esol log s | -4.66 |
| Esol solubility (mg/ml) | 9.40E-03 |
| Esol solubility (mol/l) | 2.20E-05 |
| Esol class | Moderately |
| Ali log s | -6.13 |
| Ali solubility (mg/ml) | 3.19E-04 |
| Ali solubility (mol/l) | 7.48E-07 |
| Ali class | Poorly sol |
| Silicos-it logsw | -7.15 |
| Silicos-it solubility (mg/ml) | 3.00E-05 |
| Silicos-it solubility (mol/l) | 7.03E-08 |
| Silicos-it class | Poorly soluble |
| Pgp substrate | |
| Log kp (cm/s) | -6.14 |
| 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 | 1 |
| Brenk number of alerts | 1 |
| Leadlikeness number of violations | 3 |
| Synthetic accessibility | 3.18 |
| Pharmacokinetic Properties (ADMETLab) | |
|---|---|
| Logs | -4.885 |
| Logd | 3.113 |
| Logp | 3.332 |
| F (20%) | 0.045 |
| F (30%) | 0.299 |
| Mdck | 1.45E-05 |
| Ppb | 0.9839 |
| Vdss | 0.473 |
| Fu | 0.0145 |
| Cyp1a2-inh | 0.746 |
| Cyp1a2-sub | 0.668 |
| Cyp2c19-inh | 0.674 |
| Cyp2c19-sub | 0.061 |
| Cl | 7.625 |
| T12 | 0.853 |
| H-ht | 0.131 |
| Dili | 0.92 |
| Roa | 0.031 |
| Fdamdd | 0.153 |
| Skinsen | 0.396 |
| Ec | 0.003 |
| Ei | 0.011 |
| Respiratory | 0.189 |
| Bcf | 0.721 |
| Igc50 | 4.401 |
| Lc50 | 5.149 |
| Lc50dm | 5.662 |
| Nr-ar | 0.017 |
| Nr-ar-lbd | 0.015 |
| Nr-ahr | 0.85 |
| Nr-aromatase | 0.765 |
| Nr-er | 0.378 |
| Nr-er-lbd | 0.058 |
| Nr-ppar-gamma | 0.406 |
| Sr-are | 0.752 |
| Sr-atad5 | 0.608 |
| Sr-hse | 0.823 |
| Sr-mmp | 0.85 |
| Sr-p53 | 0.781 |
| Vol | 431.701 |
| Dense | 0.987 |
| Flex | 19 |
| Nstereo | 0.526 |
| Nongenotoxic carcinogenicity | 0 |
| Ld50 oral | 0 |
| Genotoxic carcinogenicity mutagenicity | 0 |
| Surechembl | 0 |
| Nonbiodegradable | 0 |
| Skin sensitization | 2 |
| Acute aquatic toxicity | 6 |
| Toxicophores | 0 |
| Qed | 3 |
| Synth | 0.307 |
| Fsp3 | 2.388 |
| Mce-18 | 0.304 |
| Natural product-likeness | 19 |
| Alarm nmr | -0.379 |
| Bms | 4 |
| Chelating | 0 |
| Pfizer | 6 |
| Gsk | Accepted |
| Goldentriangle | Rejected |