| General Information | |
|---|---|
| ZINC ID | ZINC000040379180 |
| Molecular Weight (Da) | 345 |
| SMILES | CCCCCCN1C(=O)/C(=NNC(=O)OC(C)(C)C)c2ccccc21 |
| Molecular Formula | C19N3O3 |
| Action | Agonist |
| Physicochemical Details | |
|---|---|
| Molar Refractivity | 96.941 |
| HBA | 4 |
| HBD | 1 |
| Rotatable Bonds | 8 |
| Heavy Atoms | 25 |
| LogP | 4.444 |
| Activity (Ki) in nM | 13.804 |
| Polar Surface Area (PSA) | 71 |
| 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 | 0.52918636 |
| Pharmacokinetic Properties (SwissADME) | |
|---|---|
| Number of aromatic heavy atoms | 6 |
| Fraction csp3 | 0.53 |
| Ilogp | 3.36 |
| Xlogp3 | 4.96 |
| Wlogp | 3.46 |
| Mlogp | 2.57 |
| Silicos-it log p | 3.49 |
| Consensus log p | 3.57 |
| Esol log s | -4.69 |
| Esol solubility (mg/ml) | 0.00705 |
| Esol solubility (mol/l) | 0.0000204 |
| Esol class | Moderately |
| Ali log s | -6.19 |
| Ali solubility (mg/ml) | 0.000223 |
| Ali solubility (mol/l) | 0.00000064 |
| Ali class | Poorly sol |
| Silicos-it logsw | -5.53 |
| Silicos-it solubility (mg/ml) | 0.00101 |
| Silicos-it solubility (mol/l) | 0.00000293 |
| Silicos-it class | Moderately soluble |
| Pgp substrate | |
| Log kp (cm/s) | -4.89 |
| 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 | 1 |
| Brenk number of alerts | 1 |
| Leadlikeness number of violations | 2 |
| Synthetic accessibility | 3.41 |
| Pharmacokinetic Properties (ADMETLab) | |
|---|---|
| Logs | -6.637 |
| Logd | 4.376 |
| Logp | 5.556 |
| F (20%) | 0.008 |
| F (30%) | 0.765 |
| Mdck | 1.88E-05 |
| Ppb | 1.0024 |
| Vdss | 1.583 |
| Fu | 0.0254 |
| Cyp1a2-inh | 0.583 |
| Cyp1a2-sub | 0.727 |
| Cyp2c19-inh | 0.698 |
| Cyp2c19-sub | 0.814 |
| Cl | 2.911 |
| T12 | 0.188 |
| H-ht | 0.486 |
| Dili | 0.523 |
| Roa | 0.636 |
| Fdamdd | 0.698 |
| Skinsen | 0.172 |
| Ec | 0.003 |
| Ei | 0.034 |
| Respiratory | 0.864 |
| Bcf | 0.987 |
| Igc50 | 4.452 |
| Lc50 | 5.356 |
| Lc50dm | 4.306 |
| Nr-ar | 0.006 |
| Nr-ar-lbd | 0.003 |
| Nr-ahr | 0.978 |
| Nr-aromatase | 0.016 |
| Nr-er | 0.832 |
| Nr-er-lbd | 0.598 |
| Nr-ppar-gamma | 0.068 |
| Sr-are | 0.666 |
| Sr-atad5 | 0.026 |
| Sr-hse | 0.128 |
| Sr-mmp | 0.702 |
| Sr-p53 | 0.038 |
| Vol | 363.609 |
| Dense | 0.949 |
| Flex | 0.75 |
| Nstereo | 0 |
| Nongenotoxic carcinogenicity | 0 |
| Ld50 oral | 0 |
| Genotoxic carcinogenicity mutagenicity | 1 |
| Surechembl | 0 |
| Nonbiodegradable | 2 |
| Skin sensitization | 0 |
| Acute aquatic toxicity | 1 |
| Toxicophores | 3 |
| Qed | 0.519 |
| Synth | 2.718 |
| Fsp3 | 0.526 |
| Mce-18 | 15 |
| Natural product-likeness | -0.636 |
| Alarm nmr | 1 |
| Bms | 0 |
| Chelating | 0 |
| Pfizer | 1 |
| Gsk | Rejected |
| Goldentriangle | Accepted |