| General Information | |
|---|---|
| ZINC ID | ZINC000028962208 |
| Molecular Weight (Da) | 414 |
| SMILES | COc1ccc2c(=O)c(C(=O)NC3CCCCC3)cn(CCN3CCOCC3)c2c1 |
| Molecular Formula | C23N3O4 |
| Action | Agonist |
| Physicochemical Details | |
|---|---|
| Molar Refractivity | 113.352 |
| HBA | 4 |
| HBD | 1 |
| Rotatable Bonds | 6 |
| Heavy Atoms | 30 |
| LogP | 2.993 |
| Activity (Ki) in nM | 2951.21 |
| Polar Surface Area (PSA) | 72.8 |
| 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 | 0.869 |
| Pharmacokinetic Properties (SwissADME) | |
|---|---|
| Number of aromatic heavy atoms | 10 |
| Fraction csp3 | 0.57 |
| Ilogp | 3.53 |
| Xlogp3 | 2.63 |
| Wlogp | 2.02 |
| Mlogp | 1.04 |
| Silicos-it log p | 3.02 |
| Consensus log p | 2.45 |
| Esol log s | -3.85 |
| Esol solubility (mg/ml) | 0.059 |
| Esol solubility (mol/l) | 0.000143 |
| Esol class | Soluble |
| Ali log s | -3.81 |
| Ali solubility (mg/ml) | 0.0642 |
| Ali solubility (mol/l) | 0.000155 |
| Ali class | Soluble |
| Silicos-it logsw | -5.25 |
| Silicos-it solubility (mg/ml) | 0.00231 |
| Silicos-it solubility (mol/l) | 0.00000558 |
| Silicos-it class | Moderately soluble |
| Pgp substrate | |
| Log kp (cm/s) | -6.96 |
| 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 | 1 |
| Synthetic accessibility | 3.18 |
| Pharmacokinetic Properties (ADMETLab) | |
|---|---|
| Logs | -4.236 |
| Logd | 2.699 |
| Logp | 2.895 |
| F (20%) | 0.131 |
| F (30%) | 0.311 |
| Mdck | - |
| Ppb | 59.63% |
| Vdss | 1.796 |
| Fu | 29.63% |
| Cyp1a2-inh | 0.129 |
| Cyp1a2-sub | 0.71 |
| Cyp2c19-inh | 0.513 |
| Cyp2c19-sub | 0.81 |
| Cl | 3.871 |
| T12 | 0.047 |
| H-ht | 0.588 |
| Dili | 0.649 |
| Roa | 0.607 |
| Fdamdd | 0.112 |
| Skinsen | 0.318 |
| Ec | 0.003 |
| Ei | 0.012 |
| Respiratory | 0.098 |
| Bcf | 0.545 |
| Igc50 | 2.823 |
| Lc50 | 3.031 |
| Lc50dm | 4.482 |
| Nr-ar | 0.257 |
| Nr-ar-lbd | 0.005 |
| Nr-ahr | 0.512 |
| Nr-aromatase | 0.065 |
| Nr-er | 0.294 |
| Nr-er-lbd | 0.008 |
| Nr-ppar-gamma | 0.01 |
| Sr-are | 0.46 |
| Sr-atad5 | 0.042 |
| Sr-hse | 0.069 |
| Sr-mmp | 0.041 |
| Sr-p53 | 0.17 |
| Vol | 424.471 |
| Dense | 0.974 |
| Flex | 0.28 |
| Nstereo | 0 |
| Nongenotoxic carcinogenicity | 0 |
| Ld50 oral | 0 |
| Genotoxic carcinogenicity mutagenicity | 0 |
| Surechembl | 0 |
| Nonbiodegradable | 2 |
| Skin sensitization | 0 |
| Acute aquatic toxicity | - |
| Toxicophores | 1 |
| Qed | 0.787 |
| Synth | 2.328 |
| Fsp3 | 0.565 |
| Mce-18 | 53.667 |
| Natural product-likeness | -1.247 |
| Alarm nmr | 2 |
| Bms | 0 |
| Chelating | 0 |
| Pfizer | - |
| Gsk | Rejected |
| Goldentriangle | Accepted |