| General Information | |
|---|---|
| ZINC ID | ZINC000101505294 |
| Molecular Weight (Da) | 400 |
| SMILES | O=C(NC1CCCCC1)c1c(O)c2cccnc2n(CCN2CCOCC2)c1=O |
| Molecular Formula | C21N4O4 |
| Action | Agonist |
| Physicochemical Details | |
|---|---|
| Molar Refractivity | 109.557 |
| HBA | 5 |
| HBD | 2 |
| Rotatable Bonds | 5 |
| Heavy Atoms | 29 |
| LogP | 2.142 |
| Activity (Ki) in nM | 2.399 |
| 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 | - |
| Glucocorticoid receptor binding | - |
| Thyroid receptor binding | - |
| Androgen receptor binding | - |
| Plasma protein binding | 0.78 |
| Pharmacokinetic Properties (SwissADME) | |
|---|---|
| Number of aromatic heavy atoms | 10 |
| Fraction csp3 | 0.57 |
| Ilogp | 2.82 |
| Xlogp3 | 1.66 |
| Wlogp | 1.12 |
| Mlogp | 1.31 |
| Silicos-it log p | 1.91 |
| Consensus log p | 1.76 |
| Esol log s | -3.23 |
| Esol solubility (mg/ml) | 0.237 |
| Esol solubility (mol/l) | 0.000592 |
| Esol class | Soluble |
| Ali log s | -3.3 |
| Ali solubility (mg/ml) | 0.199 |
| Ali solubility (mol/l) | 0.000496 |
| Ali class | Soluble |
| Silicos-it logsw | -4.19 |
| Silicos-it solubility (mg/ml) | 0.0259 |
| Silicos-it solubility (mol/l) | 0.0000647 |
| Silicos-it class | Moderately soluble |
| Pgp substrate | |
| Log kp (cm/s) | -7.56 |
| 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 | -2.696 |
| Logd | 1.876 |
| Logp | 1.974 |
| F (20%) | 0.991 |
| F (30%) | 0.957 |
| Mdck | 2.46E-05 |
| Ppb | 0.7223 |
| Vdss | 1.985 |
| Fu | 0.2774 |
| Cyp1a2-inh | 0.086 |
| Cyp1a2-sub | 0.291 |
| Cyp2c19-inh | 0.214 |
| Cyp2c19-sub | 0.488 |
| Cl | 3.966 |
| T12 | 0.075 |
| H-ht | 0.17 |
| Dili | 0.579 |
| Roa | 0.097 |
| Fdamdd | 0.014 |
| Skinsen | 0.263 |
| Ec | 0.003 |
| Ei | 0.011 |
| Respiratory | 0.65 |
| Bcf | 0.643 |
| Igc50 | 2.863 |
| Lc50 | 2.855 |
| Lc50dm | 3.816 |
| Nr-ar | 0.036 |
| Nr-ar-lbd | 0.011 |
| Nr-ahr | 0.525 |
| Nr-aromatase | 0.064 |
| Nr-er | 0.253 |
| Nr-er-lbd | 0.011 |
| Nr-ppar-gamma | 0.899 |
| Sr-are | 0.48 |
| Sr-atad5 | 0.039 |
| Sr-hse | 0.621 |
| Sr-mmp | 0.188 |
| Sr-p53 | 0.59 |
| Vol | 400.876 |
| Dense | 0.998 |
| 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 | 0.79 |
| Synth | 2.442 |
| Fsp3 | 0.571 |
| Mce-18 | 54.727 |
| Natural product-likeness | -1.261 |
| Alarm nmr | 1 |
| Bms | 0 |
| Chelating | 0 |
| Pfizer | 0 |
| Gsk | Rejected |
| Goldentriangle | Accepted |