| General Information | |
|---|---|
| ZINC ID | ZINC000013683966 |
| Molecular Weight (Da) | 441 |
| SMILES | CCCCCOc1c(OC)ccc2cc(C(=O)NCCc3ccc(O)c(O)c3)c(=O)[nH]c12 |
| Molecular Formula | C24N2O6 |
| Action | Inverse Agonist |
| Physicochemical Details | |
|---|---|
| Molar Refractivity | 121.01 |
| HBA | 6 |
| HBD | 4 |
| Rotatable Bonds | 10 |
| Heavy Atoms | 32 |
| LogP | 4.043 |
| Activity (Ki) in nM | 398.107 |
| 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 | 0.83878171 |
| Pharmacokinetic Properties (SwissADME) | |
|---|---|
| Number of aromatic heavy atoms | 16 |
| Fraction csp3 | 0.33 |
| Ilogp | 3.86 |
| Xlogp3 | 4.35 |
| Wlogp | 3.49 |
| Mlogp | 1.86 |
| Silicos-it log p | 4.75 |
| Consensus log p | 3.66 |
| Esol log s | -4.96 |
| Esol solubility (mg/ml) | 4.88E-03 |
| Esol solubility (mol/l) | 1.11E-05 |
| Esol class | Moderately |
| Ali log s | -6.6 |
| Ali solubility (mg/ml) | 1.10E-04 |
| Ali solubility (mol/l) | 2.49E-07 |
| Ali class | Poorly sol |
| Silicos-it logsw | -7.54 |
| Silicos-it solubility (mg/ml) | 1.26E-05 |
| Silicos-it solubility (mol/l) | 2.86E-08 |
| Silicos-it class | Poorly soluble |
| Pgp substrate | |
| Log kp (cm/s) | -5.9 |
| 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 | 1 |
| Brenk number of alerts | 1 |
| Leadlikeness number of violations | 3 |
| Synthetic accessibility | 3.27 |
| Pharmacokinetic Properties (ADMETLab) | |
|---|---|
| Logs | -4.495 |
| Logd | 3.243 |
| Logp | 3.522 |
| F (20%) | 0.172 |
| F (30%) | 0.161 |
| Mdck | 1.56E-05 |
| Ppb | 0.9823 |
| Vdss | 0.51 |
| Fu | 0.0127 |
| Cyp1a2-inh | 0.813 |
| Cyp1a2-sub | 0.594 |
| Cyp2c19-inh | 0.837 |
| Cyp2c19-sub | 0.06 |
| Cl | 7.921 |
| T12 | 0.856 |
| H-ht | 0.259 |
| Dili | 0.926 |
| Roa | 0.052 |
| Fdamdd | 0.555 |
| Skinsen | 0.525 |
| Ec | 0.003 |
| Ei | 0.013 |
| Respiratory | 0.161 |
| Bcf | 0.667 |
| Igc50 | 4.524 |
| Lc50 | 5.267 |
| Lc50dm | 5.703 |
| Nr-ar | 0.031 |
| Nr-ar-lbd | 0.008 |
| Nr-ahr | 0.84 |
| Nr-aromatase | 0.849 |
| Nr-er | 0.506 |
| Nr-er-lbd | 0.126 |
| Nr-ppar-gamma | 0.567 |
| Sr-are | 0.816 |
| Sr-atad5 | 0.695 |
| Sr-hse | 0.782 |
| Sr-mmp | 0.827 |
| Sr-p53 | 0.877 |
| Vol | 448.997 |
| Dense | 0.98 |
| Flex | 19 |
| Nstereo | 0.579 |
| Nongenotoxic carcinogenicity | 0 |
| Ld50 oral | 0 |
| Genotoxic carcinogenicity mutagenicity | 0 |
| Surechembl | 0 |
| Nonbiodegradable | 0 |
| Skin sensitization | 2 |
| Acute aquatic toxicity | 5 |
| Toxicophores | 0 |
| Qed | 3 |
| Synth | 0.283 |
| Fsp3 | 2.427 |
| Mce-18 | 0.333 |
| Natural product-likeness | 19 |
| Alarm nmr | -0.206 |
| Bms | 4 |
| Chelating | 0 |
| Pfizer | 5 |
| Gsk | Accepted |
| Goldentriangle | Rejected |