| General Information | |
|---|---|
| ZINC ID | ZINC000299822851 |
| Molecular Weight (Da) | 312 |
| SMILES | CC(C)(CO)NC(=O)c1nn(-c2ccccn2)c2c1C[C@H]1C[C@@H]21 |
| Molecular Formula | C17N4O2 |
| Action | Agonist |
| Physicochemical Details | |
|---|---|
| Molar Refractivity | 86.786 |
| HBA | 4 |
| HBD | 2 |
| Rotatable Bonds | 4 |
| Heavy Atoms | 23 |
| LogP | 1.607 |
| Activity (Ki) in nM | 42.658 |
| 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 | 0 |
| Glucocorticoid receptor binding | + |
| Thyroid receptor binding | + |
| Androgen receptor binding | + |
| Plasma protein binding | 0.35711383 |
| Pharmacokinetic Properties (SwissADME) | |
|---|---|
| Number of aromatic heavy atoms | 11 |
| Fraction csp3 | 0.47 |
| Ilogp | 2.94 |
| Xlogp3 | 1.21 |
| Wlogp | 1.43 |
| Mlogp | 1.52 |
| Silicos-it log p | 1.63 |
| Consensus log p | 1.75 |
| Esol log s | -2.56 |
| Esol solubility (mg/ml) | 0.855 |
| Esol solubility (mol/l) | 0.00274 |
| Esol class | Soluble |
| Ali log s | -2.49 |
| Ali solubility (mg/ml) | 1.02 |
| Ali solubility (mol/l) | 0.00325 |
| Ali class | Soluble |
| Silicos-it logsw | -3.83 |
| Silicos-it solubility (mg/ml) | 0.046 |
| Silicos-it solubility (mol/l) | 0.000147 |
| Silicos-it class | Soluble |
| Pgp substrate | |
| Log kp (cm/s) | -7.35 |
| 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 | -2.104 |
| Logd | 2.17 |
| Logp | 1.92 |
| F (20%) | 0.002 |
| F (30%) | 0.004 |
| Mdck | 1.84E-05 |
| Ppb | 0.7568 |
| Vdss | 0.883 |
| Fu | 0.2716 |
| Cyp1a2-inh | 0.209 |
| Cyp1a2-sub | 0.134 |
| Cyp2c19-inh | 0.081 |
| Cyp2c19-sub | 0.861 |
| Cl | 4.942 |
| T12 | 0.581 |
| H-ht | 0.772 |
| Dili | 0.977 |
| Roa | 0.157 |
| Fdamdd | 0.832 |
| Skinsen | 0.148 |
| Ec | 0.003 |
| Ei | 0.015 |
| Respiratory | 0.887 |
| Bcf | 0.428 |
| Igc50 | 2.022 |
| Lc50 | 3.202 |
| Lc50dm | 3.12 |
| Nr-ar | 0.005 |
| Nr-ar-lbd | 0.002 |
| Nr-ahr | 0.707 |
| Nr-aromatase | 0.427 |
| Nr-er | 0.181 |
| Nr-er-lbd | 0.005 |
| Nr-ppar-gamma | 0.019 |
| Sr-are | 0.575 |
| Sr-atad5 | 0.014 |
| Sr-hse | 0.08 |
| Sr-mmp | 0.277 |
| Sr-p53 | 0.86 |
| Vol | 314.111 |
| Dense | 0.994 |
| Flex | 0.278 |
| Nstereo | 2 |
| Nongenotoxic carcinogenicity | 0 |
| Ld50 oral | 0 |
| Genotoxic carcinogenicity mutagenicity | 0 |
| Surechembl | 0 |
| Nonbiodegradable | 1 |
| Skin sensitization | 0 |
| Acute aquatic toxicity | 0 |
| Toxicophores | 0 |
| Qed | 0.895 |
| Synth | 3.542 |
| Fsp3 | 0.471 |
| Mce-18 | 76.36 |
| Natural product-likeness | -1.149 |
| Alarm nmr | 0 |
| Bms | 0 |
| Chelating | 0 |
| Pfizer | 0 |
| Gsk | Accepted |
| Goldentriangle | Accepted |