| General Information | |
|---|---|
| ZINC ID | ZINC000103290094 |
| Molecular Weight (Da) | 385 |
| SMILES | CCCCCCC(C)(C)C1=CC(=O)C2=C(OC(C)(C)c3cn(CC)nc32)C1=O |
| Molecular Formula | C23N2O3 |
| Action | Antagonist |
| Physicochemical Details | |
|---|---|
| Molar Refractivity | 114.233 |
| HBA | 4 |
| HBD | 0 |
| Rotatable Bonds | 7 |
| Heavy Atoms | 28 |
| LogP | 4.215 |
| Activity (Ki) in nM | 3630.781 |
| Polar Surface Area (PSA) | 61.19 |
| 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 | 0.99650108 |
| Pharmacokinetic Properties (SwissADME) | |
|---|---|
| Number of aromatic heavy atoms | 5 |
| Fraction csp3 | 0.61 |
| Ilogp | 3.87 |
| Xlogp3 | 5.05 |
| Wlogp | 4.85 |
| Mlogp | 2.34 |
| Silicos-it log p | 5.22 |
| Consensus log p | 4.26 |
| Esol log s | -5.08 |
| Esol solubility (mg/ml) | 0.00323 |
| Esol solubility (mol/l) | 0.0000084 |
| Esol class | Moderately |
| Ali log s | -6.08 |
| Ali solubility (mg/ml) | 0.000322 |
| Ali solubility (mol/l) | 0.00000083 |
| Ali class | Poorly sol |
| Silicos-it logsw | -6.31 |
| Silicos-it solubility (mg/ml) | 0.000187 |
| Silicos-it solubility (mol/l) | 0.00000048 |
| Silicos-it class | Poorly soluble |
| Pgp substrate | |
| Log kp (cm/s) | -5.06 |
| Lipinski number of violations | 0 |
| Ghose number of violations | 0 |
| Veber number of violations | 0 |
| Egan number of violations | 0 |
| Muegge number of violations | 1 |
| Bioavailability score | 0.85 |
| Pains number of alerts | 1 |
| Brenk number of alerts | 1 |
| Leadlikeness number of violations | 2 |
| Synthetic accessibility | 4.51 |
| Pharmacokinetic Properties (ADMETLab) | |
|---|---|
| Logs | -6.228 |
| Logd | 4.461 |
| Logp | 5.515 |
| F (20%) | 0.939 |
| F (30%) | 0.138 |
| Mdck | 1.66E-05 |
| Ppb | 0.9982 |
| Vdss | 3.112 |
| Fu | 0.0254 |
| Cyp1a2-inh | 0.541 |
| Cyp1a2-sub | 0.855 |
| Cyp2c19-inh | 0.883 |
| Cyp2c19-sub | 0.593 |
| Cl | 3.754 |
| T12 | 0.023 |
| H-ht | 0.719 |
| Dili | 0.914 |
| Roa | 0.54 |
| Fdamdd | 0.897 |
| Skinsen | 0.219 |
| Ec | 0.003 |
| Ei | 0.021 |
| Respiratory | 0.9 |
| Bcf | 1.638 |
| Igc50 | 4.998 |
| Lc50 | 6.416 |
| Lc50dm | 4.704 |
| Nr-ar | 0.001 |
| Nr-ar-lbd | 0.014 |
| Nr-ahr | 0.186 |
| Nr-aromatase | 0.965 |
| Nr-er | 0.201 |
| Nr-er-lbd | 0.776 |
| Nr-ppar-gamma | 0.134 |
| Sr-are | 0.879 |
| Sr-atad5 | 0.009 |
| Sr-hse | 0.338 |
| Sr-mmp | 0.955 |
| Sr-p53 | 0.864 |
| Vol | 413.24 |
| Dense | 0.93 |
| Flex | 0.412 |
| 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 | 0.493 |
| Synth | 3.396 |
| Fsp3 | 0.609 |
| Mce-18 | 47.243 |
| Natural product-likeness | 0.516 |
| Alarm nmr | 2 |
| Bms | 0 |
| Chelating | 0 |
| Pfizer | 3 |
| Gsk | Rejected |
| Goldentriangle | Accepted |