| General Information | |
|---|---|
| ZINC ID | ZINC000169313063 |
| Molecular Weight (Da) | 390 |
| SMILES | O=C(NC1(c2ccccn2)CCC1)C1=NN(c2c[n+]([O-])ccn2)[C@H]2[C@H]3C[C@H]3C[C@@H]12 |
| Molecular Formula | C21N6O2 |
| Action | Agonist |
| Physicochemical Details | |
|---|---|
| Molar Refractivity | 102.824 |
| HBA | 4 |
| HBD | 1 |
| Rotatable Bonds | 4 |
| Heavy Atoms | 29 |
| LogP | -0.958 |
| Activity (Ki) in nM | 32.359 |
| Polar Surface Area (PSA) | 97.42 |
| 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 | 0.72585237 |
| Pharmacokinetic Properties (SwissADME) | |
|---|---|
| Number of aromatic heavy atoms | 12 |
| Fraction csp3 | 0.48 |
| Ilogp | 1.83 |
| Xlogp3 | 0.46 |
| Wlogp | 0.64 |
| Mlogp | 1.54 |
| Silicos-it log p | 0.93 |
| Consensus log p | 1.08 |
| Esol log s | -2.53 |
| Esol solubility (mg/ml) | 1.16E+00 |
| Esol solubility (mol/l) | 2.97E-03 |
| Esol class | Soluble |
| Ali log s | -2.04 |
| Ali solubility (mg/ml) | 3.53E+00 |
| Ali solubility (mol/l) | 9.05E-03 |
| Ali class | Soluble |
| Silicos-it logsw | -3.81 |
| Silicos-it solubility (mg/ml) | 6.09E-02 |
| Silicos-it solubility (mol/l) | 1.56E-04 |
| Silicos-it class | Soluble |
| Pgp substrate | |
| Log kp (cm/s) | -8.36 |
| 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 | 2 |
| Leadlikeness number of violations | 1 |
| Synthetic accessibility | 4.93 |
| Pharmacokinetic Properties (ADMETLab) | |
|---|---|
| Logs | -3.193 |
| Logd | 2.048 |
| Logp | 1.325 |
| F (20%) | 0.07 |
| F (30%) | 0.017 |
| Mdck | 1.62E-05 |
| Ppb | 0.5145 |
| Vdss | 1.334 |
| Fu | 0.4647 |
| Cyp1a2-inh | 0.032 |
| Cyp1a2-sub | 0.572 |
| Cyp2c19-inh | 0.069 |
| Cyp2c19-sub | 0.159 |
| Cl | 3.737 |
| T12 | 0.441 |
| H-ht | 0.625 |
| Dili | 0.49 |
| Roa | 0.12 |
| Fdamdd | 0.928 |
| Skinsen | 0.804 |
| Ec | 0.003 |
| Ei | 0.009 |
| Respiratory | 0.945 |
| Bcf | 0.389 |
| Igc50 | 2.015 |
| Lc50 | 2.389 |
| Lc50dm | 3.208 |
| Nr-ar | 0.018 |
| Nr-ar-lbd | 0.034 |
| Nr-ahr | 0.36 |
| Nr-aromatase | 0.626 |
| Nr-er | 0.103 |
| Nr-er-lbd | 0.008 |
| Nr-ppar-gamma | 0.008 |
| Sr-are | 0.442 |
| Sr-atad5 | 0.021 |
| Sr-hse | 0.007 |
| Sr-mmp | 0.322 |
| Sr-p53 | 0.544 |
| Vol | 382.903 |
| Dense | 1.019 |
| Flex | 27 |
| Nstereo | 0.185 |
| Nongenotoxic carcinogenicity | 3 |
| Ld50 oral | 0 |
| Genotoxic carcinogenicity mutagenicity | 0 |
| Surechembl | 0 |
| Nonbiodegradable | 0 |
| Skin sensitization | 1 |
| Acute aquatic toxicity | 0 |
| Toxicophores | 0 |
| Qed | 1 |
| Synth | 0.39 |
| Fsp3 | 4.62 |
| Mce-18 | 0.429 |
| Natural product-likeness | 109.533 |
| Alarm nmr | -0.465 |
| Bms | 1 |
| Chelating | 1 |
| Pfizer | 0 |
| Gsk | Accepted |
| Goldentriangle | Accepted |