| General Information | |
|---|---|
| ZINC ID | ZINC000045261681 |
| Molecular Weight (Da) | 316 |
| SMILES | CCC(C)(C)C(=O)Nc1cc(CN2CCOCC2)c(C#N)cn1 |
| Molecular Formula | C17N4O2 |
| Action | Agonist |
| Physicochemical Details | |
|---|---|
| Molar Refractivity | 88.955 |
| HBA | 4 |
| HBD | 1 |
| Rotatable Bonds | 5 |
| Heavy Atoms | 23 |
| LogP | 1.984 |
| Activity (Ki) in nM | 100 |
| Polar Surface Area (PSA) | 78.25 |
| 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 | 0.41794818 |
| Pharmacokinetic Properties (SwissADME) | |
|---|---|
| Number of aromatic heavy atoms | 6 |
| Fraction csp3 | 0.59 |
| Ilogp | 2.33 |
| Xlogp3 | 1.3 |
| Wlogp | 1.44 |
| Mlogp | 0.56 |
| Silicos-it log p | 2.5 |
| Consensus log p | 1.63 |
| Esol log s | -2.42 |
| Esol solubility (mg/ml) | 1.21E+00 |
| Esol solubility (mol/l) | 3.82E-03 |
| Esol class | Soluble |
| Ali log s | -2.54 |
| Ali solubility (mg/ml) | 9.05E-01 |
| Ali solubility (mol/l) | 2.86E-03 |
| Ali class | Soluble |
| Silicos-it logsw | -4.3 |
| Silicos-it solubility (mg/ml) | 1.59E-02 |
| Silicos-it solubility (mol/l) | 5.04E-05 |
| Silicos-it class | Moderately soluble |
| Pgp substrate | |
| Log kp (cm/s) | -7.31 |
| 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 | 2.81 |
| Pharmacokinetic Properties (ADMETLab) | |
|---|---|
| Logs | -2.284 |
| Logd | 2.39 |
| Logp | 2.21 |
| F (20%) | 0.392 |
| F (30%) | 0.004 |
| Mdck | 1.25E-05 |
| Ppb | 0.3055 |
| Vdss | 0.83 |
| Fu | 0.6795 |
| Cyp1a2-inh | 0.076 |
| Cyp1a2-sub | 0.585 |
| Cyp2c19-inh | 0.604 |
| Cyp2c19-sub | 0.773 |
| Cl | 8.223 |
| T12 | 0.786 |
| H-ht | 0.924 |
| Dili | 0.661 |
| Roa | 0.937 |
| Fdamdd | 0.625 |
| Skinsen | 0.433 |
| Ec | 0.004 |
| Ei | 0.012 |
| Respiratory | 0.548 |
| Bcf | 0.086 |
| Igc50 | 1.918 |
| Lc50 | 2.841 |
| Lc50dm | 3.988 |
| Nr-ar | 0.175 |
| Nr-ar-lbd | 0.004 |
| Nr-ahr | 0.785 |
| Nr-aromatase | 0.748 |
| Nr-er | 0.163 |
| Nr-er-lbd | 0.016 |
| Nr-ppar-gamma | 0.008 |
| Sr-are | 0.108 |
| Sr-atad5 | 0.01 |
| Sr-hse | 0.027 |
| Sr-mmp | 0.03 |
| Sr-p53 | 0.083 |
| Vol | 331.224 |
| Dense | 0.955 |
| Flex | 15 |
| Nstereo | 0.333 |
| Nongenotoxic carcinogenicity | 0 |
| Ld50 oral | 0 |
| Genotoxic carcinogenicity mutagenicity | 0 |
| Surechembl | 0 |
| Nonbiodegradable | 0 |
| Skin sensitization | 2 |
| Acute aquatic toxicity | 0 |
| Toxicophores | 0 |
| Qed | 1 |
| Synth | 0.914 |
| Fsp3 | 3.321 |
| Mce-18 | 0.588 |
| Natural product-likeness | 32.148 |
| Alarm nmr | -1.291 |
| Bms | 2 |
| Chelating | 0 |
| Pfizer | 0 |
| Gsk | Accepted |
| Goldentriangle | Accepted |