| General Information | |
|---|---|
| ZINC ID | ZINC000299838786 |
| Molecular Weight (Da) | 313 |
| SMILES | CC(C)(CO)NC(=O)c1nn(-c2ccncn2)c2c1C[C@H]1C[C@@H]21 |
| Molecular Formula | C16N5O2 |
| Action | Agonist |
| Physicochemical Details | |
|---|---|
| Molar Refractivity | 85.639 |
| HBA | 5 |
| HBD | 2 |
| Rotatable Bonds | 4 |
| Heavy Atoms | 23 |
| LogP | 0.979 |
| Activity (Ki) in nM | 380.189 |
| Polar Surface Area (PSA) | 92.93 |
| 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 | 0.32904198 |
| Pharmacokinetic Properties (SwissADME) | |
|---|---|
| Number of aromatic heavy atoms | 11 |
| Fraction csp3 | 0.5 |
| Ilogp | 3.02 |
| Xlogp3 | 0.56 |
| Wlogp | 0.82 |
| Mlogp | 0.88 |
| Silicos-it log p | 1.08 |
| Consensus log p | 1.27 |
| Esol log s | -2.16 |
| Esol solubility (mg/ml) | 2.17E+00 |
| Esol solubility (mol/l) | 6.93E-03 |
| Esol class | Soluble |
| Ali log s | -2.08 |
| Ali solubility (mg/ml) | 2.58E+00 |
| Ali solubility (mol/l) | 8.24E-03 |
| Ali class | Soluble |
| Silicos-it logsw | -3.46 |
| Silicos-it solubility (mg/ml) | 1.09E-01 |
| Silicos-it solubility (mol/l) | 3.48E-04 |
| Silicos-it class | Soluble |
| Pgp substrate | |
| Log kp (cm/s) | -7.81 |
| 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 | 4 |
| Pharmacokinetic Properties (ADMETLab) | |
|---|---|
| Logs | -2.045 |
| Logd | 1.775 |
| Logp | 1.175 |
| F (20%) | 0.002 |
| F (30%) | 0.009 |
| Mdck | 1.15E-05 |
| Ppb | 0.7319 |
| Vdss | 1.104 |
| Fu | 0.3502 |
| Cyp1a2-inh | 0.158 |
| Cyp1a2-sub | 0.369 |
| Cyp2c19-inh | 0.109 |
| Cyp2c19-sub | 0.701 |
| Cl | 6.21 |
| T12 | 0.69 |
| H-ht | 0.601 |
| Dili | 0.984 |
| Roa | 0.334 |
| Fdamdd | 0.868 |
| Skinsen | 0.849 |
| Ec | 0.003 |
| Ei | 0.015 |
| Respiratory | 0.898 |
| Bcf | 0.293 |
| Igc50 | 1.972 |
| Lc50 | 3.077 |
| Lc50dm | 2.51 |
| Nr-ar | 0.003 |
| Nr-ar-lbd | 0.002 |
| Nr-ahr | 0.893 |
| Nr-aromatase | 0.785 |
| Nr-er | 0.132 |
| Nr-er-lbd | 0.005 |
| Nr-ppar-gamma | 0.023 |
| Sr-are | 0.624 |
| Sr-atad5 | 0.022 |
| Sr-hse | 0.231 |
| Sr-mmp | 0.262 |
| Sr-p53 | 0.858 |
| Vol | 307.812 |
| Dense | 1.017 |
| Flex | 18 |
| Nstereo | 0.278 |
| Nongenotoxic carcinogenicity | 2 |
| Ld50 oral | 0 |
| Genotoxic carcinogenicity mutagenicity | 0 |
| Surechembl | 0 |
| Nonbiodegradable | 0 |
| Skin sensitization | 0 |
| Acute aquatic toxicity | 0 |
| Toxicophores | 0 |
| Qed | 0 |
| Synth | 0.872 |
| Fsp3 | 3.724 |
| Mce-18 | 0.5 |
| Natural product-likeness | 76.667 |
| Alarm nmr | -1.072 |
| Bms | 0 |
| Chelating | 0 |
| Pfizer | 0 |
| Gsk | Accepted |
| Goldentriangle | Accepted |