| General Information | |
|---|---|
| ZINC ID | ZINC000103268367 |
| Molecular Weight (Da) | 311 |
| SMILES | O=C(NC[C@@H](O)CO)c1nc2c(-c3ccccc3)cccc2[nH]1 |
| Molecular Formula | C17N3O3 |
| Action | Agonist |
| Physicochemical Details | |
|---|---|
| Molar Refractivity | 85.541 |
| HBA | 4 |
| HBD | 4 |
| Rotatable Bonds | 5 |
| Heavy Atoms | 23 |
| LogP | 1.095 |
| Activity (Ki) in nM | 6.31 |
| Polar Surface Area (PSA) | 98.24 |
| 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 | 0.77226406 |
| Pharmacokinetic Properties (SwissADME) | |
|---|---|
| Number of aromatic heavy atoms | 15 |
| Fraction csp3 | 0.18 |
| Ilogp | 1.93 |
| Xlogp3 | 1.42 |
| Wlogp | 1.31 |
| Mlogp | 0.78 |
| Silicos-it log p | 2.46 |
| Consensus log p | 1.58 |
| Esol log s | -2.75 |
| Esol solubility (mg/ml) | 5.52E-01 |
| Esol solubility (mol/l) | 1.77E-03 |
| Esol class | Soluble |
| Ali log s | -3.09 |
| Ali solubility (mg/ml) | 2.54E-01 |
| Ali solubility (mol/l) | 8.17E-04 |
| Ali class | Soluble |
| Silicos-it logsw | -5.12 |
| Silicos-it solubility (mg/ml) | 2.36E-03 |
| Silicos-it solubility (mol/l) | 7.59E-06 |
| Silicos-it class | Moderately soluble |
| Pgp substrate | |
| Log kp (cm/s) | -7.19 |
| 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 | 2.95 |
| Pharmacokinetic Properties (ADMETLab) | |
|---|---|
| Logs | -3.397 |
| Logd | 2.2 |
| Logp | 2.128 |
| F (20%) | 0.959 |
| F (30%) | 0.988 |
| Mdck | 4.20E-06 |
| Ppb | 0.9337 |
| Vdss | 0.795 |
| Fu | 0.1013 |
| Cyp1a2-inh | 0.946 |
| Cyp1a2-sub | 0.067 |
| Cyp2c19-inh | 0.328 |
| Cyp2c19-sub | 0.066 |
| Cl | 8.487 |
| T12 | 0.688 |
| H-ht | 0.661 |
| Dili | 0.566 |
| Roa | 0.045 |
| Fdamdd | 0.887 |
| Skinsen | 0.071 |
| Ec | 0.003 |
| Ei | 0.039 |
| Respiratory | 0.577 |
| Bcf | 0.471 |
| Igc50 | 2.706 |
| Lc50 | 3.243 |
| Lc50dm | 5.535 |
| Nr-ar | 0.007 |
| Nr-ar-lbd | 0.009 |
| Nr-ahr | 0.516 |
| Nr-aromatase | 0.01 |
| Nr-er | 0.12 |
| Nr-er-lbd | 0.006 |
| Nr-ppar-gamma | 0.037 |
| Sr-are | 0.434 |
| Sr-atad5 | 0.027 |
| Sr-hse | 0.133 |
| Sr-mmp | 0.317 |
| Sr-p53 | 0.339 |
| Vol | 315.188 |
| Dense | 0.987 |
| Flex | 17 |
| Nstereo | 0.353 |
| Nongenotoxic carcinogenicity | 1 |
| Ld50 oral | 0 |
| Genotoxic carcinogenicity mutagenicity | 0 |
| Surechembl | 0 |
| Nonbiodegradable | 0 |
| Skin sensitization | 0 |
| Acute aquatic toxicity | 1 |
| Toxicophores | 0 |
| Qed | 1 |
| Synth | 0.571 |
| Fsp3 | 2.672 |
| Mce-18 | 0.176 |
| Natural product-likeness | 32 |
| Alarm nmr | -0.481 |
| Bms | 0 |
| Chelating | 0 |
| Pfizer | 1 |
| Gsk | Accepted |
| Goldentriangle | Accepted |