| General Information | |
|---|---|
| ZINC ID | ZINC000299826306 |
| Molecular Weight (Da) | 312 |
| SMILES | CC(C)(CO)NC(=O)c1nn(-c2cccnc2)c2c1C[C@H]1C[C@@H]21 |
| Molecular Formula | C17N4O2 |
| Action | Agonist |
| Physicochemical Details | |
|---|---|
| Molar Refractivity | 86.472 |
| HBA | 4 |
| HBD | 2 |
| Rotatable Bonds | 4 |
| Heavy Atoms | 23 |
| LogP | 1.066 |
| Activity (Ki) in nM | 812.831 |
| Polar Surface Area (PSA) | 80.04 |
| 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 | 0.49178421 |
| Pharmacokinetic Properties (SwissADME) | |
|---|---|
| Number of aromatic heavy atoms | 11 |
| Fraction csp3 | 0.47 |
| Ilogp | 2.81 |
| Xlogp3 | 0.88 |
| Wlogp | 1.43 |
| Mlogp | 1.11 |
| Silicos-it log p | 1.63 |
| Consensus log p | 1.57 |
| Esol log s | -2.35 |
| Esol solubility (mg/ml) | 1.38E+00 |
| Esol solubility (mol/l) | 4.42E-03 |
| Esol class | Soluble |
| Ali log s | -2.15 |
| Ali solubility (mg/ml) | 2.24E+00 |
| Ali solubility (mol/l) | 7.16E-03 |
| Ali class | Soluble |
| Silicos-it logsw | -3.83 |
| Silicos-it solubility (mg/ml) | 4.60E-02 |
| Silicos-it solubility (mol/l) | 1.47E-04 |
| Silicos-it class | Soluble |
| Pgp substrate | |
| Log kp (cm/s) | -7.58 |
| 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 | 3.99 |
| Pharmacokinetic Properties (ADMETLab) | |
|---|---|
| Logs | -1.904 |
| Logd | 1.64 |
| Logp | 0.906 |
| F (20%) | 0.002 |
| F (30%) | 0.01 |
| Mdck | 1.71E-05 |
| Ppb | 0.777 |
| Vdss | 1.156 |
| Fu | 0.25 |
| Cyp1a2-inh | 0.343 |
| Cyp1a2-sub | 0.237 |
| Cyp2c19-inh | 0.118 |
| Cyp2c19-sub | 0.845 |
| Cl | 4.249 |
| T12 | 0.594 |
| H-ht | 0.605 |
| Dili | 0.977 |
| Roa | 0.181 |
| Fdamdd | 0.745 |
| Skinsen | 0.728 |
| Ec | 0.003 |
| Ei | 0.019 |
| Respiratory | 0.65 |
| Bcf | 0.356 |
| Igc50 | 1.88 |
| Lc50 | 3.107 |
| Lc50dm | 2.677 |
| Nr-ar | 0.004 |
| Nr-ar-lbd | 0.002 |
| Nr-ahr | 0.859 |
| Nr-aromatase | 0.769 |
| Nr-er | 0.145 |
| Nr-er-lbd | 0.005 |
| Nr-ppar-gamma | 0.02 |
| Sr-are | 0.585 |
| Sr-atad5 | 0.013 |
| Sr-hse | 0.321 |
| Sr-mmp | 0.314 |
| Sr-p53 | 0.855 |
| Vol | 314.111 |
| Dense | 0.994 |
| Flex | 18 |
| Nstereo | 0.278 |
| Nongenotoxic carcinogenicity | 2 |
| Ld50 oral | 0 |
| Genotoxic carcinogenicity mutagenicity | 0 |
| Surechembl | 0 |
| Nonbiodegradable | 0 |
| Skin sensitization | 1 |
| Acute aquatic toxicity | 0 |
| Toxicophores | 0 |
| Qed | 0 |
| Synth | 0.895 |
| Fsp3 | 3.585 |
| Mce-18 | 0.471 |
| Natural product-likeness | 76.36 |
| Alarm nmr | -0.914 |
| Bms | 0 |
| Chelating | 0 |
| Pfizer | 0 |
| Gsk | Accepted |
| Goldentriangle | Accepted |