| General Information | |
|---|---|
| ZINC ID | ZINC000205502594 |
| Molecular Weight (Da) | 362 |
| SMILES | CC(C)(C)c1cc(NC(=O)[C@@H]2CCCCN2C(=O)N2CCCCC2)no1 |
| Molecular Formula | C19N4O3 |
| Action | Agonist |
| Physicochemical Details | |
|---|---|
| Molar Refractivity | 97.899 |
| HBA | 4 |
| HBD | 1 |
| Rotatable Bonds | 3 |
| Heavy Atoms | 26 |
| LogP | 4.079 |
| Activity (Ki) in nM | 61.66 |
| Polar Surface Area (PSA) | 78.68 |
| 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 | 0.63508296 |
| Pharmacokinetic Properties (SwissADME) | |
|---|---|
| Number of aromatic heavy atoms | 5 |
| Fraction csp3 | 0.74 |
| Ilogp | 2.95 |
| Xlogp3 | 2.85 |
| Wlogp | 2.42 |
| Mlogp | 1.9 |
| Silicos-it log p | 1.83 |
| Consensus log p | 2.39 |
| Esol log s | -3.63 |
| Esol solubility (mg/ml) | 8.51E-02 |
| Esol solubility (mol/l) | 2.35E-04 |
| Esol class | Soluble |
| Ali log s | -4.16 |
| Ali solubility (mg/ml) | 2.50E-02 |
| Ali solubility (mol/l) | 6.90E-05 |
| Ali class | Moderately |
| Silicos-it logsw | -3.57 |
| Silicos-it solubility (mg/ml) | 9.80E-02 |
| Silicos-it solubility (mol/l) | 2.70E-04 |
| Silicos-it class | Soluble |
| Pgp substrate | |
| Log kp (cm/s) | -6.49 |
| 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 | 4.03 |
| Pharmacokinetic Properties (ADMETLab) | |
|---|---|
| Logs | -3.468 |
| Logd | 2.958 |
| Logp | 3.314 |
| F (20%) | 0.215 |
| F (30%) | 0.968 |
| Mdck | 8.12E-06 |
| Ppb | 0.9142 |
| Vdss | 0.909 |
| Fu | 0.1097 |
| Cyp1a2-inh | 0.15 |
| Cyp1a2-sub | 0.866 |
| Cyp2c19-inh | 0.839 |
| Cyp2c19-sub | 0.527 |
| Cl | 2.933 |
| T12 | 0.868 |
| H-ht | 0.988 |
| Dili | 0.949 |
| Roa | 0.721 |
| Fdamdd | 0.609 |
| Skinsen | 0.56 |
| Ec | 0.003 |
| Ei | 0.011 |
| Respiratory | 0.936 |
| Bcf | 0.926 |
| Igc50 | 2.954 |
| Lc50 | 4.289 |
| Lc50dm | 3.937 |
| Nr-ar | 0.6 |
| Nr-ar-lbd | 0.003 |
| Nr-ahr | 0.411 |
| Nr-aromatase | 0.426 |
| Nr-er | 0.26 |
| Nr-er-lbd | 0.006 |
| Nr-ppar-gamma | 0.02 |
| Sr-are | 0.653 |
| Sr-atad5 | 0.003 |
| Sr-hse | 0.585 |
| Sr-mmp | 0.464 |
| Sr-p53 | 0.06 |
| Vol | 371.323 |
| Dense | 0.976 |
| Flex | 20 |
| Nstereo | 0.25 |
| Nongenotoxic carcinogenicity | 1 |
| Ld50 oral | 0 |
| Genotoxic carcinogenicity mutagenicity | 0 |
| Surechembl | 0 |
| Nonbiodegradable | 0 |
| Skin sensitization | 1 |
| Acute aquatic toxicity | 1 |
| Toxicophores | 0 |
| Qed | 0 |
| Synth | 0.834 |
| Fsp3 | 3.664 |
| Mce-18 | 0.737 |
| Natural product-likeness | 68.515 |
| Alarm nmr | -0.812 |
| Bms | 2 |
| Chelating | 0 |
| Pfizer | 1 |
| Gsk | Accepted |
| Goldentriangle | Accepted |