| General Information | |
|---|---|
| ZINC ID | ZINC000028962228 |
| Molecular Weight (Da) | 376 |
| SMILES | Nc1ccc2c(=O)cc(C(=O)NC3CCCCC3)n(Cc3ccccc3)c2n1 |
| Molecular Formula | C22N4O2 |
| Action | Agonist |
| Physicochemical Details | |
|---|---|
| Molar Refractivity | 108.466 |
| HBA | 3 |
| HBD | 2 |
| Rotatable Bonds | 4 |
| Heavy Atoms | 28 |
| LogP | 4.299 |
| Activity (Ki) in nM | 7943.282 |
| Polar Surface Area (PSA) | 90.01 |
| 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 | 0.929044 |
| Pharmacokinetic Properties (SwissADME) | |
|---|---|
| Number of aromatic heavy atoms | 16 |
| Fraction csp3 | 0.32 |
| Ilogp | 2.76 |
| Xlogp3 | 3.4 |
| Wlogp | 3.1 |
| Mlogp | 2.48 |
| Silicos-it log p | 2.94 |
| Consensus log p | 2.94 |
| Esol log s | -4.41 |
| Esol solubility (mg/ml) | 0.0147 |
| Esol solubility (mol/l) | 0.000039 |
| Esol class | Moderately |
| Ali log s | -4.97 |
| Ali solubility (mg/ml) | 0.00404 |
| Ali solubility (mol/l) | 0.0000107 |
| Ali class | Moderately |
| Silicos-it logsw | -6.35 |
| Silicos-it solubility (mg/ml) | 0.000168 |
| Silicos-it solubility (mol/l) | 0.00000044 |
| Silicos-it class | Poorly soluble |
| Pgp substrate | |
| Log kp (cm/s) | -6.18 |
| 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 | 2.97 |
| Pharmacokinetic Properties (ADMETLab) | |
|---|---|
| Logs | -3.523 |
| Logd | 2.329 |
| Logp | 2.402 |
| F (20%) | 0.923 |
| F (30%) | 0.997 |
| Mdck | 1.14E-05 |
| Ppb | 0.8034 |
| Vdss | 1.056 |
| Fu | 0.2384 |
| Cyp1a2-inh | 0.634 |
| Cyp1a2-sub | 0.344 |
| Cyp2c19-inh | 0.739 |
| Cyp2c19-sub | 0.059 |
| Cl | 3.911 |
| T12 | 0.266 |
| H-ht | 0.843 |
| Dili | 0.761 |
| Roa | 0.273 |
| Fdamdd | 0.916 |
| Skinsen | 0.168 |
| Ec | 0.003 |
| Ei | 0.013 |
| Respiratory | 0.649 |
| Bcf | 0.429 |
| Igc50 | 3.959 |
| Lc50 | 4.939 |
| Lc50dm | 5.71 |
| Nr-ar | 0.018 |
| Nr-ar-lbd | 0.003 |
| Nr-ahr | 0.828 |
| Nr-aromatase | 0.893 |
| Nr-er | 0.283 |
| Nr-er-lbd | 0.005 |
| Nr-ppar-gamma | 0.18 |
| Sr-are | 0.488 |
| Sr-atad5 | 0.214 |
| Sr-hse | 0.757 |
| Sr-mmp | 0.574 |
| Sr-p53 | 0.764 |
| Vol | 392.682 |
| Dense | 0.958 |
| Flex | 0.192 |
| 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 | 0.653 |
| Synth | 2.681 |
| Fsp3 | 0.318 |
| Mce-18 | 50.69 |
| Natural product-likeness | -0.775 |
| Alarm nmr | 0 |
| Bms | 0 |
| Chelating | 0 |
| Pfizer | 0 |
| Gsk | Accepted |
| Goldentriangle | Accepted |