| General Information | |
|---|---|
| ZINC ID | ZINC000013683952 |
| Molecular Weight (Da) | 423 |
| SMILES | CCCCCOc1c(OC)ccc2cc(C(=O)NCCCc3ccccc3)c(=O)[nH]c12 |
| Molecular Formula | C25N2O4 |
| Action | Inverse Agonist |
| Physicochemical Details | |
|---|---|
| Molar Refractivity | 122.222 |
| HBA | 4 |
| HBD | 2 |
| Rotatable Bonds | 11 |
| Heavy Atoms | 31 |
| LogP | 5.034 |
| Activity (Ki) in nM | 0.794 |
| 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 | 0 |
| Glucocorticoid receptor binding | + |
| Thyroid receptor binding | + |
| Androgen receptor binding | + |
| Plasma protein binding | 0.81163936 |
| Pharmacokinetic Properties (SwissADME) | |
|---|---|
| Number of aromatic heavy atoms | 16 |
| Fraction csp3 | 0.36 |
| Ilogp | 4.24 |
| Xlogp3 | 5.42 |
| Wlogp | 4.47 |
| Mlogp | 3.12 |
| Silicos-it log p | 6.09 |
| Consensus log p | 4.67 |
| Esol log s | -5.46 |
| Esol solubility (mg/ml) | 0.00145 |
| Esol solubility (mol/l) | 0.00000343 |
| Esol class | Moderately |
| Ali log s | -6.86 |
| Ali solubility (mg/ml) | 0.0000577 |
| Ali solubility (mol/l) | 0.00000013 |
| Ali class | Poorly sol |
| Silicos-it logsw | -9.12 |
| Silicos-it solubility (mg/ml) | 0.00000032 |
| Silicos-it solubility (mol/l) | 7.66E-10 |
| Silicos-it class | Poorly soluble |
| Pgp substrate | |
| Log kp (cm/s) | -5.03 |
| Lipinski number of violations | 0 |
| Ghose number of violations | 0 |
| Veber number of violations | 1 |
| Egan number of violations | 0 |
| Muegge number of violations | 1 |
| Bioavailability score | 0.55 |
| Pains number of alerts | 0 |
| Brenk number of alerts | 0 |
| Leadlikeness number of violations | 3 |
| Synthetic accessibility | 3.24 |
| Pharmacokinetic Properties (ADMETLab) | |
|---|---|
| Logs | -4.258 |
| Logd | 4.025 |
| Logp | 4.923 |
| F (20%) | 0.008 |
| F (30%) | 0.016 |
| Mdck | 1.87E-05 |
| Ppb | 0.9881 |
| Vdss | 0.369 |
| Fu | 0.0062 |
| Cyp1a2-inh | 0.794 |
| Cyp1a2-sub | 0.676 |
| Cyp2c19-inh | 0.929 |
| Cyp2c19-sub | 0.106 |
| Cl | 5.271 |
| T12 | 0.386 |
| H-ht | 0.367 |
| Dili | 0.927 |
| Roa | 0.027 |
| Fdamdd | 0.305 |
| Skinsen | 0.28 |
| Ec | 0.003 |
| Ei | 0.015 |
| Respiratory | 0.278 |
| Bcf | 0.997 |
| Igc50 | 4.505 |
| Lc50 | 5.51 |
| Lc50dm | 5.836 |
| Nr-ar | 0.013 |
| Nr-ar-lbd | 0.003 |
| Nr-ahr | 0.869 |
| Nr-aromatase | 0.862 |
| Nr-er | 0.262 |
| Nr-er-lbd | 0.006 |
| Nr-ppar-gamma | 0.201 |
| Sr-are | 0.629 |
| Sr-atad5 | 0.701 |
| Sr-hse | 0.574 |
| Sr-mmp | 0.536 |
| Sr-p53 | 0.787 |
| Vol | 448.713 |
| Dense | 0.941 |
| Flex | 0.632 |
| Nstereo | 0 |
| Nongenotoxic carcinogenicity | 0 |
| Ld50 oral | 0 |
| Genotoxic carcinogenicity mutagenicity | 0 |
| Surechembl | 0 |
| Nonbiodegradable | 1 |
| Skin sensitization | 1 |
| Acute aquatic toxicity | 0 |
| Toxicophores | 1 |
| Qed | 0.447 |
| Synth | 2.214 |
| Fsp3 | 0.36 |
| Mce-18 | 17 |
| Natural product-likeness | -0.611 |
| Alarm nmr | 2 |
| Bms | 0 |
| Chelating | 0 |
| Pfizer | 0 |
| Gsk | Rejected |
| Goldentriangle | Accepted |