| General Information | |
|---|---|
| ZINC ID | ZINC000103290096 |
| Molecular Weight (Da) | 356 |
| SMILES | CCCCCCC(C)(C)C1=CC(=O)C2=C(OC(C)(C)c3c[nH]nc32)C1=O |
| Molecular Formula | C21N2O3 |
| Action | Antagonist |
| Physicochemical Details | |
|---|---|
| Molar Refractivity | 104.588 |
| HBA | 4 |
| HBD | 1 |
| Rotatable Bonds | 6 |
| Heavy Atoms | 26 |
| LogP | 3.661 |
| Activity (Ki) in nM | 134.896 |
| Polar Surface Area (PSA) | 72.05 |
| 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 | 0.8683151 |
| Pharmacokinetic Properties (SwissADME) | |
|---|---|
| Number of aromatic heavy atoms | 5 |
| Fraction csp3 | 0.57 |
| Ilogp | 2.78 |
| Xlogp3 | 4.73 |
| Wlogp | 4.35 |
| Mlogp | 1.9 |
| Silicos-it log p | 5.32 |
| Consensus log p | 3.82 |
| Esol log s | -4.78 |
| Esol solubility (mg/ml) | 0.00597 |
| Esol solubility (mol/l) | 0.0000167 |
| Esol class | Moderately |
| Ali log s | -5.97 |
| Ali solubility (mg/ml) | 0.00038 |
| Ali solubility (mol/l) | 0.00000107 |
| Ali class | Moderately |
| Silicos-it logsw | -6.37 |
| Silicos-it solubility (mg/ml) | 0.000153 |
| Silicos-it solubility (mol/l) | 0.00000043 |
| Silicos-it class | Poorly soluble |
| Pgp substrate | |
| Log kp (cm/s) | -5.12 |
| 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 | 0.85 |
| Pains number of alerts | 1 |
| Brenk number of alerts | 1 |
| Leadlikeness number of violations | 2 |
| Synthetic accessibility | 4.34 |
| Pharmacokinetic Properties (ADMETLab) | |
|---|---|
| Logs | -5.385 |
| Logd | 4.059 |
| Logp | 5.043 |
| F (20%) | 0.658 |
| F (30%) | 0.201 |
| Mdck | 1.54E-05 |
| Ppb | 0.9918 |
| Vdss | 2.93 |
| Fu | 0.0303 |
| Cyp1a2-inh | 0.89 |
| Cyp1a2-sub | 0.695 |
| Cyp2c19-inh | 0.962 |
| Cyp2c19-sub | 0.324 |
| Cl | 2.261 |
| T12 | 0.06 |
| H-ht | 0.676 |
| Dili | 0.931 |
| Roa | 0.757 |
| Fdamdd | 0.883 |
| Skinsen | 0.277 |
| Ec | 0.003 |
| Ei | 0.012 |
| Respiratory | 0.954 |
| Bcf | 0.918 |
| Igc50 | 4.617 |
| Lc50 | 5.329 |
| Lc50dm | 4.703 |
| Nr-ar | 0.001 |
| Nr-ar-lbd | 0.01 |
| Nr-ahr | 0.12 |
| Nr-aromatase | 0.934 |
| Nr-er | 0.3 |
| Nr-er-lbd | 0.84 |
| Nr-ppar-gamma | 0.622 |
| Sr-are | 0.884 |
| Sr-atad5 | 0.009 |
| Sr-hse | 0.546 |
| Sr-mmp | 0.97 |
| Sr-p53 | 0.848 |
| Vol | 378.648 |
| Dense | 0.941 |
| Flex | 0.353 |
| Nstereo | 0 |
| Nongenotoxic carcinogenicity | 2 |
| Ld50 oral | 0 |
| Genotoxic carcinogenicity mutagenicity | 2 |
| Surechembl | 0 |
| Nonbiodegradable | 2 |
| Skin sensitization | 7 |
| Acute aquatic toxicity | 3 |
| Toxicophores | 2 |
| Qed | 0.603 |
| Synth | 3.562 |
| Fsp3 | 0.571 |
| Mce-18 | 45.333 |
| Natural product-likeness | 0.743 |
| Alarm nmr | 2 |
| Bms | 0 |
| Chelating | 0 |
| Pfizer | 3 |
| Gsk | Rejected |
| Goldentriangle | Accepted |