| General Information | |
|---|---|
| ZINC ID | ZINC000146810339 |
| Molecular Weight (Da) | 366 |
| SMILES | CCCCCOc1c(OC)ccc2c(=O)n(CCc3ccncc3)ccc12 |
| Molecular Formula | C22N2O3 |
| Action | Agonist |
| Physicochemical Details | |
|---|---|
| Molar Refractivity | 105.845 |
| HBA | 4 |
| HBD | 0 |
| Rotatable Bonds | 9 |
| Heavy Atoms | 27 |
| LogP | 4.285 |
| Activity (Ki) in nM | 8.318 |
| Polar Surface Area (PSA) | 53.35 |
| 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 | 0.91514611 |
| Pharmacokinetic Properties (SwissADME) | |
|---|---|
| Number of aromatic heavy atoms | 16 |
| Fraction csp3 | 0.36 |
| Ilogp | 4.04 |
| Xlogp3 | 4.14 |
| Wlogp | 4.22 |
| Mlogp | 2.69 |
| Silicos-it log p | 4.89 |
| Consensus log p | 4 |
| Esol log s | -4.56 |
| Esol solubility (mg/ml) | 9.98E-03 |
| Esol solubility (mol/l) | 2.72E-05 |
| Esol class | Moderately |
| Ali log s | -4.97 |
| Ali solubility (mg/ml) | 3.95E-03 |
| Ali solubility (mol/l) | 1.08E-05 |
| Ali class | Moderately |
| Silicos-it logsw | -7.56 |
| Silicos-it solubility (mg/ml) | 1.01E-05 |
| Silicos-it solubility (mol/l) | 2.75E-08 |
| Silicos-it class | Poorly soluble |
| Pgp substrate | |
| Log kp (cm/s) | -5.6 |
| 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 | 2.86 |
| Pharmacokinetic Properties (ADMETLab) | |
|---|---|
| Logs | -4.781 |
| Logd | 3.927 |
| Logp | 4.181 |
| F (20%) | 0.774 |
| F (30%) | 0.113 |
| Mdck | 2.28E-05 |
| Ppb | 0.9384 |
| Vdss | 1.859 |
| Fu | 0.0262 |
| Cyp1a2-inh | 0.951 |
| Cyp1a2-sub | 0.549 |
| Cyp2c19-inh | 0.947 |
| Cyp2c19-sub | 0.257 |
| Cl | 7.75 |
| T12 | 0.196 |
| H-ht | 0.434 |
| Dili | 0.923 |
| Roa | 0.13 |
| Fdamdd | 0.196 |
| Skinsen | 0.77 |
| Ec | 0.003 |
| Ei | 0.03 |
| Respiratory | 0.33 |
| Bcf | 1.95 |
| Igc50 | 4.587 |
| Lc50 | 5.527 |
| Lc50dm | 5.729 |
| Nr-ar | 0.337 |
| Nr-ar-lbd | 0.004 |
| Nr-ahr | 0.705 |
| Nr-aromatase | 0.97 |
| Nr-er | 0.075 |
| Nr-er-lbd | 0.243 |
| Nr-ppar-gamma | 0.013 |
| Sr-are | 0.7 |
| Sr-atad5 | 0.257 |
| Sr-hse | 0.861 |
| Sr-mmp | 0.428 |
| Sr-p53 | 0.578 |
| Vol | 390.671 |
| Dense | 0.937 |
| Flex | 18 |
| Nstereo | 0.5 |
| Nongenotoxic carcinogenicity | 0 |
| Ld50 oral | 0 |
| Genotoxic carcinogenicity mutagenicity | 0 |
| Surechembl | 0 |
| Nonbiodegradable | 0 |
| Skin sensitization | 1 |
| Acute aquatic toxicity | 1 |
| Toxicophores | 0 |
| Qed | 0 |
| Synth | 0.532 |
| Fsp3 | 2.244 |
| Mce-18 | 0.364 |
| Natural product-likeness | 16 |
| Alarm nmr | -0.503 |
| Bms | 1 |
| Chelating | 0 |
| Pfizer | 1 |
| Gsk | Rejected |
| Goldentriangle | Rejected |