| General Information | |
|---|---|
| ZINC ID | ZINC000299860600 |
| Molecular Weight (Da) | 415 |
| SMILES | CC1CCC(NC(=O)c2c(O)c3cccnc3n(CCN3CCOCC3)c2=O)CC1 |
| Molecular Formula | C22N4O4 |
| Action | Agonist |
| Physicochemical Details | |
|---|---|
| Molar Refractivity | 114.105 |
| HBA | 5 |
| HBD | 2 |
| Rotatable Bonds | 5 |
| Heavy Atoms | 30 |
| LogP | 2.393 |
| Activity (Ki) in nM | 7.413 |
| Polar Surface Area (PSA) | 96.69 |
| 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 | 0.67399048 |
| Pharmacokinetic Properties (SwissADME) | |
|---|---|
| Number of aromatic heavy atoms | 10 |
| Fraction csp3 | 0.59 |
| Ilogp | 3.22 |
| Xlogp3 | 1.91 |
| Wlogp | 1.36 |
| Mlogp | 1.53 |
| Silicos-it log p | 2.02 |
| Consensus log p | 2.01 |
| Esol log s | -3.46 |
| Esol solubility (mg/ml) | 0.142 |
| Esol solubility (mol/l) | 0.000344 |
| Esol class | Soluble |
| Ali log s | -3.56 |
| Ali solubility (mg/ml) | 0.113 |
| Ali solubility (mol/l) | 0.000273 |
| Ali class | Soluble |
| Silicos-it logsw | -4.33 |
| Silicos-it solubility (mg/ml) | 0.0193 |
| Silicos-it solubility (mol/l) | 0.0000465 |
| Silicos-it class | Moderately soluble |
| Pgp substrate | |
| Log kp (cm/s) | -7.47 |
| 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 | 4.02 |
| Pharmacokinetic Properties (ADMETLab) | |
|---|---|
| Logs | -3.233 |
| Logd | 2.239 |
| Logp | 2.538 |
| F (20%) | 0.968 |
| F (30%) | 0.619 |
| Mdck | 9.81E-06 |
| Ppb | 0.7602 |
| Vdss | 1.972 |
| Fu | 0.1879 |
| Cyp1a2-inh | 0.084 |
| Cyp1a2-sub | 0.137 |
| Cyp2c19-inh | 0.298 |
| Cyp2c19-sub | 0.535 |
| Cl | 4.684 |
| T12 | 0.054 |
| H-ht | 0.318 |
| Dili | 0.579 |
| Roa | 0.124 |
| Fdamdd | 0.016 |
| Skinsen | 0.17 |
| Ec | 0.003 |
| Ei | 0.01 |
| Respiratory | 0.573 |
| Bcf | 0.701 |
| Igc50 | 2.58 |
| Lc50 | 2.891 |
| Lc50dm | 3.834 |
| Nr-ar | 0.085 |
| Nr-ar-lbd | 0.006 |
| Nr-ahr | 0.197 |
| Nr-aromatase | 0.031 |
| Nr-er | 0.259 |
| Nr-er-lbd | 0.02 |
| Nr-ppar-gamma | 0.836 |
| Sr-are | 0.5 |
| Sr-atad5 | 0.02 |
| Sr-hse | 0.603 |
| Sr-mmp | 0.125 |
| Sr-p53 | 0.481 |
| Vol | 418.171 |
| Dense | 0.991 |
| Flex | 0.24 |
| Nstereo | 0 |
| Nongenotoxic carcinogenicity | 0 |
| Ld50 oral | 0 |
| Genotoxic carcinogenicity mutagenicity | 0 |
| Surechembl | 0 |
| Nonbiodegradable | 2 |
| Skin sensitization | 0 |
| Acute aquatic toxicity | 0 |
| Toxicophores | 0 |
| Qed | 0.774 |
| Synth | 2.532 |
| Fsp3 | 0.591 |
| Mce-18 | 56.571 |
| Natural product-likeness | -1.216 |
| Alarm nmr | 1 |
| Bms | 0 |
| Chelating | 0 |
| Pfizer | 0 |
| Gsk | Rejected |
| Goldentriangle | Accepted |