| General Information | |
|---|---|
| ZINC ID | ZINC000095594798 |
| Molecular Weight (Da) | 330 |
| SMILES | CCCn1cc(C(=O)NC2CCCCC2)c(=O)c2c(C)nn(C)c21 |
| Molecular Formula | C18N4O2 |
| Action | Partial Agonist |
| Physicochemical Details | |
|---|---|
| Molar Refractivity | 94.164 |
| HBA | 3 |
| HBD | 1 |
| Rotatable Bonds | 4 |
| Heavy Atoms | 24 |
| LogP | 2.622 |
| Activity (Ki) in nM | 407.38 |
| Polar Surface Area (PSA) | 68.92 |
| 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 | 0.71289813 |
| Pharmacokinetic Properties (SwissADME) | |
|---|---|
| Number of aromatic heavy atoms | 9 |
| Fraction csp3 | 0.61 |
| Ilogp | 2.71 |
| Xlogp3 | 2.93 |
| Wlogp | 2.52 |
| Mlogp | 1.98 |
| Silicos-it log p | 2.48 |
| Consensus log p | 2.52 |
| Esol log s | -3.68 |
| Esol solubility (mg/ml) | 0.0687 |
| Esol solubility (mol/l) | 0.000208 |
| Esol class | Soluble |
| Ali log s | -4.04 |
| Ali solubility (mg/ml) | 0.0302 |
| Ali solubility (mol/l) | 0.0000914 |
| Ali class | Moderately |
| Silicos-it logsw | -4.18 |
| Silicos-it solubility (mg/ml) | 0.022 |
| Silicos-it solubility (mol/l) | 0.0000665 |
| Silicos-it class | Moderately soluble |
| Pgp substrate | |
| Log kp (cm/s) | -6.24 |
| 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 | 3 |
| Pharmacokinetic Properties (ADMETLab) | |
|---|---|
| Logs | -4.769 |
| Logd | 2.49 |
| Logp | 2.697 |
| F (20%) | 0.003 |
| F (30%) | 0.006 |
| Mdck | 2.12E-05 |
| Ppb | 0.8278 |
| Vdss | 1.914 |
| Fu | 0.1492 |
| Cyp1a2-inh | 0.665 |
| Cyp1a2-sub | 0.882 |
| Cyp2c19-inh | 0.525 |
| Cyp2c19-sub | 0.656 |
| Cl | 5.598 |
| T12 | 0.073 |
| H-ht | 0.351 |
| Dili | 0.346 |
| Roa | 0.056 |
| Fdamdd | 0.417 |
| Skinsen | 0.054 |
| Ec | 0.003 |
| Ei | 0.018 |
| Respiratory | 0.129 |
| Bcf | 0.568 |
| Igc50 | 2.985 |
| Lc50 | 3.123 |
| Lc50dm | 4.199 |
| Nr-ar | 0.019 |
| Nr-ar-lbd | 0.003 |
| Nr-ahr | 0.148 |
| Nr-aromatase | 0.11 |
| Nr-er | 0.166 |
| Nr-er-lbd | 0.019 |
| Nr-ppar-gamma | 0.162 |
| Sr-are | 0.601 |
| Sr-atad5 | 0.006 |
| Sr-hse | 0.097 |
| Sr-mmp | 0.172 |
| Sr-p53 | 0.106 |
| Vol | 342.6 |
| Dense | 0.964 |
| Flex | 0.278 |
| Nstereo | 0 |
| Nongenotoxic carcinogenicity | 0 |
| Ld50 oral | 0 |
| Genotoxic carcinogenicity mutagenicity | 0 |
| Surechembl | 0 |
| Nonbiodegradable | 1 |
| Skin sensitization | 0 |
| Acute aquatic toxicity | 0 |
| Toxicophores | 0 |
| Qed | 0.936 |
| Synth | 2.578 |
| Fsp3 | 0.611 |
| Mce-18 | 43.448 |
| Natural product-likeness | -1.382 |
| Alarm nmr | 0 |
| Bms | 0 |
| Chelating | 0 |
| Pfizer | 0 |
| Gsk | Accepted |
| Goldentriangle | Accepted |