| General Information | |
|---|---|
| ZINC ID | ZINC000040430968 |
| Molecular Weight (Da) | 374 |
| SMILES | O=C1N[C@@H](Cn2cc(-c3nc(Cc4ccccc4)no3)c3ccccc32)CO1 |
| Molecular Formula | C21N4O3 |
| Action | Agonist |
| Physicochemical Details | |
|---|---|
| Molar Refractivity | 100.308 |
| HBA | 5 |
| HBD | 1 |
| Rotatable Bonds | 5 |
| Heavy Atoms | 28 |
| LogP | 3.238 |
| Activity (Ki) in nM | 6165.95 |
| Polar Surface Area (PSA) | 82.18 |
| 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 | 0.96445852 |
| Pharmacokinetic Properties (SwissADME) | |
|---|---|
| Number of aromatic heavy atoms | 20 |
| Fraction csp3 | 0.19 |
| Ilogp | 3.08 |
| Xlogp3 | 3.33 |
| Wlogp | 3.01 |
| Mlogp | 2.07 |
| Silicos-it log p | 3.08 |
| Consensus log p | 2.92 |
| Esol log s | -4.46 |
| Esol solubility (mg/ml) | 0.0131 |
| Esol solubility (mol/l) | 0.0000349 |
| Esol class | Moderately |
| Ali log s | -4.73 |
| Ali solubility (mg/ml) | 0.00693 |
| Ali solubility (mol/l) | 0.0000185 |
| Ali class | Moderately |
| Silicos-it logsw | -6.99 |
| Silicos-it solubility (mg/ml) | 0.000038 |
| Silicos-it solubility (mol/l) | 0.0000001 |
| Silicos-it class | Poorly soluble |
| Pgp substrate | |
| Log kp (cm/s) | -6.22 |
| 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 | 3.88 |
| Pharmacokinetic Properties (ADMETLab) | |
|---|---|
| Logs | -4.092 |
| Logd | 3.561 |
| Logp | 3.737 |
| F (20%) | 0.003 |
| F (30%) | 0.087 |
| Mdck | - |
| Ppb | 96.23% |
| Vdss | 1.329 |
| Fu | 2.57% |
| Cyp1a2-inh | 0.912 |
| Cyp1a2-sub | 0.112 |
| Cyp2c19-inh | 0.945 |
| Cyp2c19-sub | 0.057 |
| Cl | 6.948 |
| T12 | 0.499 |
| H-ht | 0.423 |
| Dili | 0.978 |
| Roa | 0.242 |
| Fdamdd | 0.812 |
| Skinsen | 0.11 |
| Ec | 0.003 |
| Ei | 0.014 |
| Respiratory | 0.471 |
| Bcf | 0.758 |
| Igc50 | 3.834 |
| Lc50 | 4.513 |
| Lc50dm | 4.648 |
| Nr-ar | 0.626 |
| Nr-ar-lbd | 0.068 |
| Nr-ahr | 0.98 |
| Nr-aromatase | 0.028 |
| Nr-er | 0.911 |
| Nr-er-lbd | 0.003 |
| Nr-ppar-gamma | 0.874 |
| Sr-are | 0.927 |
| Sr-atad5 | 0.969 |
| Sr-hse | 0.095 |
| Sr-mmp | 0.635 |
| Sr-p53 | 0.666 |
| Vol | 372.983 |
| Dense | 1.003 |
| Flex | 0.185 |
| Nstereo | 1 |
| Nongenotoxic carcinogenicity | 0 |
| Ld50 oral | 0 |
| Genotoxic carcinogenicity mutagenicity | 1 |
| Surechembl | 0 |
| Nonbiodegradable | 0 |
| Skin sensitization | 0 |
| Acute aquatic toxicity | - |
| Toxicophores | 2 |
| Qed | 0.579 |
| Synth | 3.068 |
| Fsp3 | 0.19 |
| Mce-18 | 75.84 |
| Natural product-likeness | -1.038 |
| Alarm nmr | 1 |
| Bms | 0 |
| Chelating | 0 |
| Pfizer | - |
| Gsk | Accepted |
| Goldentriangle | Accepted |