| General Information | |
|---|---|
| ZINC ID | ZINC000071317418 |
| Molecular Weight (Da) | 358 |
| SMILES | O=C(NCC1(CO)CCCC1)c1nc(N2CCOCC2)n2ccccc12 |
| Molecular Formula | C19N4O3 |
| Action | Agonist |
| Physicochemical Details | |
|---|---|
| Molar Refractivity | 96.206 |
| HBA | 4 |
| HBD | 2 |
| Rotatable Bonds | 5 |
| Heavy Atoms | 26 |
| LogP | 1.733 |
| Activity (Ki) in nM | 33.113 |
| Polar Surface Area (PSA) | 79.62 |
| 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 | 0.81796699 |
| Pharmacokinetic Properties (SwissADME) | |
|---|---|
| Number of aromatic heavy atoms | 9 |
| Fraction csp3 | 0.58 |
| Ilogp | 3.28 |
| Xlogp3 | 2.54 |
| Wlogp | 1.07 |
| Mlogp | 1.36 |
| Silicos-it log p | 1.56 |
| Consensus log p | 1.96 |
| Esol log s | -3.52 |
| Esol solubility (mg/ml) | 1.08E-01 |
| Esol solubility (mol/l) | 3.00E-04 |
| Esol class | Soluble |
| Ali log s | -3.85 |
| Ali solubility (mg/ml) | 5.09E-02 |
| Ali solubility (mol/l) | 1.42E-04 |
| Ali class | Soluble |
| Silicos-it logsw | -3.84 |
| Silicos-it solubility (mg/ml) | 5.20E-02 |
| Silicos-it solubility (mol/l) | 1.45E-04 |
| Silicos-it class | Soluble |
| Pgp substrate | |
| Log kp (cm/s) | -6.68 |
| 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 | 2.98 |
| Pharmacokinetic Properties (ADMETLab) | |
|---|---|
| Logs | -3.641 |
| Logd | 2.686 |
| Logp | 2.293 |
| F (20%) | 0.01 |
| F (30%) | 0.013 |
| Mdck | 2.58E-05 |
| Ppb | 0.9037 |
| Vdss | 0.932 |
| Fu | 0.1217 |
| Cyp1a2-inh | 0.777 |
| Cyp1a2-sub | 0.205 |
| Cyp2c19-inh | 0.47 |
| Cyp2c19-sub | 0.385 |
| Cl | 6.627 |
| T12 | 0.203 |
| H-ht | 0.921 |
| Dili | 0.051 |
| Roa | 0.006 |
| Fdamdd | 0.948 |
| Skinsen | 0.037 |
| Ec | 0.003 |
| Ei | 0.01 |
| Respiratory | 0.291 |
| Bcf | 0.256 |
| Igc50 | 1.803 |
| Lc50 | 2.678 |
| Lc50dm | 3.553 |
| Nr-ar | 0.005 |
| Nr-ar-lbd | 0.003 |
| Nr-ahr | 0.263 |
| Nr-aromatase | 0.139 |
| Nr-er | 0.124 |
| Nr-er-lbd | 0.005 |
| Nr-ppar-gamma | 0.005 |
| Sr-are | 0.47 |
| Sr-atad5 | 0.007 |
| Sr-hse | 0.008 |
| Sr-mmp | 0.06 |
| Sr-p53 | 0.255 |
| Vol | 360.13 |
| Dense | 0.995 |
| Flex | 22 |
| Nstereo | 0.273 |
| Nongenotoxic carcinogenicity | 0 |
| Ld50 oral | 0 |
| Genotoxic carcinogenicity mutagenicity | 0 |
| Surechembl | 1 |
| Nonbiodegradable | 0 |
| Skin sensitization | 2 |
| Acute aquatic toxicity | 0 |
| Toxicophores | 0 |
| Qed | 1 |
| Synth | 0.846 |
| Fsp3 | 2.756 |
| Mce-18 | 0.579 |
| Natural product-likeness | 54.6 |
| Alarm nmr | -1.46 |
| Bms | 0 |
| Chelating | 0 |
| Pfizer | 0 |
| Gsk | Accepted |
| Goldentriangle | Accepted |