| General Information | |
|---|---|
| ZINC ID | ZINC000143502601 |
| Molecular Weight (Da) | 363 |
| SMILES | CC(C)(C)c1cc(NC(=O)[C@@H]2CCCCN2C(=O)C2CCOCC2)no1 |
| Molecular Formula | C19N3O4 |
| Action | Agonist |
| Physicochemical Details | |
|---|---|
| Molar Refractivity | 95.241 |
| HBA | 5 |
| HBD | 1 |
| Rotatable Bonds | 4 |
| Heavy Atoms | 26 |
| LogP | 2.268 |
| Activity (Ki) in nM | 112.202 |
| Polar Surface Area (PSA) | 84.67 |
| 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 | 0.64174193 |
| Pharmacokinetic Properties (SwissADME) | |
|---|---|
| Number of aromatic heavy atoms | 5 |
| Fraction csp3 | 0.74 |
| Ilogp | 3.1 |
| Xlogp3 | 2.3 |
| Wlogp | 2.15 |
| Mlogp | 1.08 |
| Silicos-it log p | 2.31 |
| Consensus log p | 2.19 |
| Esol log s | -3.29 |
| Esol solubility (mg/ml) | 1.87E-01 |
| Esol solubility (mol/l) | 5.14E-04 |
| Esol class | Soluble |
| Ali log s | -3.72 |
| Ali solubility (mg/ml) | 6.99E-02 |
| Ali solubility (mol/l) | 1.92E-04 |
| Ali class | Soluble |
| Silicos-it logsw | -3.74 |
| Silicos-it solubility (mg/ml) | 6.60E-02 |
| Silicos-it solubility (mol/l) | 1.82E-04 |
| Silicos-it class | Soluble |
| Pgp substrate | |
| Log kp (cm/s) | -6.88 |
| 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 | 3.92 |
| Pharmacokinetic Properties (ADMETLab) | |
|---|---|
| Logs | -2.901 |
| Logd | 2.191 |
| Logp | 2.162 |
| F (20%) | 0.005 |
| F (30%) | 0.058 |
| Mdck | 1.88E-05 |
| Ppb | 0.831 |
| Vdss | 0.636 |
| Fu | 0.2241 |
| Cyp1a2-inh | 0.022 |
| Cyp1a2-sub | 0.482 |
| Cyp2c19-inh | 0.607 |
| Cyp2c19-sub | 0.514 |
| Cl | 4.365 |
| T12 | 0.749 |
| H-ht | 0.981 |
| Dili | 0.947 |
| Roa | 0.919 |
| Fdamdd | 0.331 |
| Skinsen | 0.236 |
| Ec | 0.003 |
| Ei | 0.012 |
| Respiratory | 0.798 |
| Bcf | 1.014 |
| Igc50 | 2.653 |
| Lc50 | 3.412 |
| Lc50dm | 4.569 |
| Nr-ar | 0.076 |
| Nr-ar-lbd | 0.003 |
| Nr-ahr | 0.047 |
| Nr-aromatase | 0.55 |
| Nr-er | 0.275 |
| Nr-er-lbd | 0.008 |
| Nr-ppar-gamma | 0.094 |
| Sr-are | 0.617 |
| Sr-atad5 | 0.004 |
| Sr-hse | 0.124 |
| Sr-mmp | 0.309 |
| Sr-p53 | 0.043 |
| Vol | 369.116 |
| Dense | 0.984 |
| Flex | 20 |
| Nstereo | 0.25 |
| Nongenotoxic carcinogenicity | 1 |
| Ld50 oral | 0 |
| Genotoxic carcinogenicity mutagenicity | 0 |
| Surechembl | 0 |
| Nonbiodegradable | 0 |
| Skin sensitization | 2 |
| Acute aquatic toxicity | 1 |
| Toxicophores | 0 |
| Qed | 0 |
| Synth | 0.872 |
| Fsp3 | 3.702 |
| Mce-18 | 0.737 |
| Natural product-likeness | 68.515 |
| Alarm nmr | -0.883 |
| Bms | 2 |
| Chelating | 0 |
| Pfizer | 1 |
| Gsk | Accepted |
| Goldentriangle | Accepted |