| General Information | |
|---|---|
| ZINC ID | ZINC000013683944 |
| Molecular Weight (Da) | 394 |
| SMILES | CCCCCOc1c(OC)ccc2cc(C(=O)NCc3ccccc3)c(=O)[nH]c12 |
| Molecular Formula | C23N2O4 |
| Action | Inverse Agonist |
| Physicochemical Details | |
|---|---|
| Molar Refractivity | 112.867 |
| HBA | 4 |
| HBD | 2 |
| Rotatable Bonds | 9 |
| Heavy Atoms | 29 |
| LogP | 4.257 |
| Activity (Ki) in nM | 63.096 |
| Polar Surface Area (PSA) | 80.42 |
| 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 | 0.98113542 |
| Pharmacokinetic Properties (SwissADME) | |
|---|---|
| Number of aromatic heavy atoms | 16 |
| Fraction csp3 | 0.3 |
| Ilogp | 4.17 |
| Xlogp3 | 4.6 |
| Wlogp | 3.88 |
| Mlogp | 2.7 |
| Silicos-it log p | 5.28 |
| Consensus log p | 4.13 |
| Esol log s | -4.93 |
| Esol solubility (mg/ml) | 4.61E-03 |
| Esol solubility (mol/l) | 1.17E-05 |
| Esol class | Moderately |
| Ali log s | -6.01 |
| Ali solubility (mg/ml) | 3.82E-04 |
| Ali solubility (mol/l) | 9.70E-07 |
| Ali class | Poorly sol |
| Silicos-it logsw | -8.33 |
| Silicos-it solubility (mg/ml) | 1.84E-06 |
| Silicos-it solubility (mol/l) | 4.67E-09 |
| Silicos-it class | Poorly soluble |
| Pgp substrate | |
| Log kp (cm/s) | -5.44 |
| 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 | 3.07 |
| Pharmacokinetic Properties (ADMETLab) | |
|---|---|
| Logs | -4.953 |
| Logd | 3.752 |
| Logp | 4.25 |
| F (20%) | 0.003 |
| F (30%) | 0.022 |
| Mdck | 1.86E-05 |
| Ppb | 0.985 |
| Vdss | 0.374 |
| Fu | 0.0087 |
| Cyp1a2-inh | 0.785 |
| Cyp1a2-sub | 0.682 |
| Cyp2c19-inh | 0.866 |
| Cyp2c19-sub | 0.191 |
| Cl | 5.322 |
| T12 | 0.404 |
| H-ht | 0.186 |
| Dili | 0.94 |
| Roa | 0.02 |
| Fdamdd | 0.13 |
| Skinsen | 0.111 |
| Ec | 0.003 |
| Ei | 0.012 |
| Respiratory | 0.188 |
| Bcf | 0.92 |
| Igc50 | 4.085 |
| Lc50 | 5.098 |
| Lc50dm | 5.687 |
| Nr-ar | 0.015 |
| Nr-ar-lbd | 0.006 |
| Nr-ahr | 0.866 |
| Nr-aromatase | 0.671 |
| Nr-er | 0.183 |
| Nr-er-lbd | 0.006 |
| Nr-ppar-gamma | 0.041 |
| Sr-are | 0.52 |
| Sr-atad5 | 0.553 |
| Sr-hse | 0.331 |
| Sr-mmp | 0.458 |
| Sr-p53 | 0.55 |
| Vol | 414.121 |
| Dense | 0.952 |
| Flex | 19 |
| Nstereo | 0.526 |
| Nongenotoxic carcinogenicity | 0 |
| Ld50 oral | 0 |
| Genotoxic carcinogenicity mutagenicity | 0 |
| Surechembl | 0 |
| Nonbiodegradable | 0 |
| Skin sensitization | 1 |
| Acute aquatic toxicity | 2 |
| Toxicophores | 0 |
| Qed | 1 |
| Synth | 0.537 |
| Fsp3 | 2.134 |
| Mce-18 | 0.304 |
| Natural product-likeness | 17 |
| Alarm nmr | -0.782 |
| Bms | 2 |
| Chelating | 0 |
| Pfizer | 2 |
| Gsk | Accepted |
| Goldentriangle | Rejected |