| General Information | |
|---|---|
| ZINC ID | ZINC000013683940 |
| Molecular Weight (Da) | 438 |
| SMILES | CCCCCOc1c(OC)ccc2cc(NC(=O)Cc3ccc4c(c3)OCO4)c(=O)[nH]c12 |
| Molecular Formula | C24N2O6 |
| Action | Inverse Agonist |
| Physicochemical Details | |
|---|---|
| Molar Refractivity | 118.348 |
| HBA | 6 |
| HBD | 2 |
| Rotatable Bonds | 9 |
| Heavy Atoms | 32 |
| LogP | 4.053 |
| Activity (Ki) in nM | 19.953 |
| Polar Surface Area (PSA) | 98.88 |
| 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 | 0.87466466 |
| Pharmacokinetic Properties (SwissADME) | |
|---|---|
| Number of aromatic heavy atoms | 16 |
| Fraction csp3 | 0.33 |
| Ilogp | 4.07 |
| Xlogp3 | 3.86 |
| Wlogp | 3.82 |
| Mlogp | 2.26 |
| Silicos-it log p | 5.16 |
| Consensus log p | 3.84 |
| Esol log s | -4.7 |
| Esol solubility (mg/ml) | 8.74E-03 |
| Esol solubility (mol/l) | 1.99E-05 |
| Esol class | Moderately |
| Ali log s | -5.63 |
| Ali solubility (mg/ml) | 1.02E-03 |
| Ali solubility (mol/l) | 2.33E-06 |
| Ali class | Moderately |
| Silicos-it logsw | -8.04 |
| Silicos-it solubility (mg/ml) | 3.96E-06 |
| Silicos-it solubility (mol/l) | 9.04E-09 |
| Silicos-it class | Poorly soluble |
| Pgp substrate | |
| Log kp (cm/s) | -6.23 |
| 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 | 3 |
| Synthetic accessibility | 3.54 |
| Pharmacokinetic Properties (ADMETLab) | |
|---|---|
| Logs | -5.635 |
| Logd | 3.712 |
| Logp | 4.046 |
| F (20%) | 0.002 |
| F (30%) | 0.007 |
| Mdck | 1.78E-05 |
| Ppb | 0.9919 |
| Vdss | 0.337 |
| Fu | 0.009 |
| Cyp1a2-inh | 0.615 |
| Cyp1a2-sub | 0.44 |
| Cyp2c19-inh | 0.904 |
| Cyp2c19-sub | 0.155 |
| Cl | 12.554 |
| T12 | 0.319 |
| H-ht | 0.28 |
| Dili | 0.969 |
| Roa | 0.045 |
| Fdamdd | 0.037 |
| Skinsen | 0.164 |
| Ec | 0.003 |
| Ei | 0.011 |
| Respiratory | 0.706 |
| Bcf | 1.371 |
| Igc50 | 3.991 |
| Lc50 | 5.394 |
| Lc50dm | 5.512 |
| Nr-ar | 0.412 |
| Nr-ar-lbd | 0.135 |
| Nr-ahr | 0.929 |
| Nr-aromatase | 0.101 |
| Nr-er | 0.408 |
| Nr-er-lbd | 0.012 |
| Nr-ppar-gamma | 0.213 |
| Sr-are | 0.722 |
| Sr-atad5 | 0.885 |
| Sr-hse | 0.673 |
| Sr-mmp | 0.75 |
| Sr-p53 | 0.891 |
| Vol | 440.441 |
| Dense | 0.995 |
| Flex | 23 |
| Nstereo | 0.435 |
| Nongenotoxic carcinogenicity | 0 |
| Ld50 oral | 0 |
| Genotoxic carcinogenicity mutagenicity | 0 |
| Surechembl | 1 |
| Nonbiodegradable | 0 |
| Skin sensitization | 1 |
| Acute aquatic toxicity | 5 |
| Toxicophores | 0 |
| Qed | 2 |
| Synth | 0.49 |
| Fsp3 | 2.455 |
| Mce-18 | 0.333 |
| Natural product-likeness | 45.375 |
| Alarm nmr | -0.539 |
| Bms | 2 |
| Chelating | 0 |
| Pfizer | 5 |
| Gsk | Accepted |
| Goldentriangle | Rejected |