| General Information | |
|---|---|
| ZINC ID | ZINC000045284996 |
| Molecular Weight (Da) | 306 |
| SMILES | CCC(C)(C)C(=O)Nc1cc(CN2CCOCC2)c(N)cn1 |
| Molecular Formula | C16N4O2 |
| Action | Agonist |
| Physicochemical Details | |
|---|---|
| Molar Refractivity | 87.918 |
| HBA | 3 |
| HBD | 2 |
| Rotatable Bonds | 5 |
| Heavy Atoms | 22 |
| LogP | 1.359 |
| Activity (Ki) in nM | 870.964 |
| Polar Surface Area (PSA) | 80.48 |
| 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 | 0.38991028 |
| Pharmacokinetic Properties (SwissADME) | |
|---|---|
| Number of aromatic heavy atoms | 6 |
| Fraction csp3 | 0.62 |
| Ilogp | 2.1 |
| Xlogp3 | 0.9 |
| Wlogp | 1.16 |
| Mlogp | 0.67 |
| Silicos-it log p | 1.74 |
| Consensus log p | 1.31 |
| Esol log s | -2.11 |
| Esol solubility (mg/ml) | 2.36E+00 |
| Esol solubility (mol/l) | 7.72E-03 |
| Esol class | Soluble |
| Ali log s | -2.18 |
| Ali solubility (mg/ml) | 2.05E+00 |
| Ali solubility (mol/l) | 6.68E-03 |
| Ali class | Soluble |
| Silicos-it logsw | -3.86 |
| Silicos-it solubility (mg/ml) | 4.25E-02 |
| Silicos-it solubility (mol/l) | 1.39E-04 |
| Silicos-it class | Soluble |
| Pgp substrate | |
| Log kp (cm/s) | -7.53 |
| 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 | 0 |
| Synthetic accessibility | 2.69 |
| Pharmacokinetic Properties (ADMETLab) | |
|---|---|
| Logs | -1.703 |
| Logd | 2.137 |
| Logp | 1.773 |
| F (20%) | 0.13 |
| F (30%) | 0.002 |
| Mdck | 9.88E-06 |
| Ppb | 0.1997 |
| Vdss | 0.905 |
| Fu | 0.7971 |
| Cyp1a2-inh | 0.044 |
| Cyp1a2-sub | 0.312 |
| Cyp2c19-inh | 0.35 |
| Cyp2c19-sub | 0.763 |
| Cl | 7.834 |
| T12 | 0.568 |
| H-ht | 0.319 |
| Dili | 0.338 |
| Roa | 0.892 |
| Fdamdd | 0.119 |
| Skinsen | 0.683 |
| Ec | 0.003 |
| Ei | 0.011 |
| Respiratory | 0.739 |
| Bcf | 0.207 |
| Igc50 | 1.834 |
| Lc50 | 2.547 |
| Lc50dm | 4.134 |
| Nr-ar | 0.074 |
| Nr-ar-lbd | 0.003 |
| Nr-ahr | 0.888 |
| Nr-aromatase | 0.361 |
| Nr-er | 0.134 |
| Nr-er-lbd | 0.011 |
| Nr-ppar-gamma | 0.004 |
| Sr-are | 0.127 |
| Sr-atad5 | 0.019 |
| Sr-hse | 0.256 |
| Sr-mmp | 0.136 |
| Sr-p53 | 0.016 |
| Vol | 319.201 |
| Dense | 0.959 |
| Flex | 14 |
| Nstereo | 0.357 |
| Nongenotoxic carcinogenicity | 0 |
| Ld50 oral | 0 |
| Genotoxic carcinogenicity mutagenicity | 0 |
| Surechembl | 5 |
| Nonbiodegradable | 0 |
| Skin sensitization | 2 |
| Acute aquatic toxicity | 2 |
| Toxicophores | 0 |
| Qed | 0 |
| Synth | 0.878 |
| Fsp3 | 3.273 |
| Mce-18 | 0.625 |
| Natural product-likeness | 32.308 |
| Alarm nmr | -1.001 |
| Bms | 3 |
| Chelating | 0 |
| Pfizer | 2 |
| Gsk | Accepted |
| Goldentriangle | Accepted |