| General Information | |
|---|---|
| ZINC ID | ZINC000299834447 |
| Molecular Weight (Da) | 358 |
| SMILES | CC(C)(NC(=O)c1nn(-c2cccnc2)c2c1C[C@H]1C[C@@H]21)c1ccccc1 |
| Molecular Formula | C22N4O1 |
| Action | Agonist |
| Physicochemical Details | |
|---|---|
| Molar Refractivity | 104.792 |
| HBA | 3 |
| HBD | 1 |
| Rotatable Bonds | 4 |
| Heavy Atoms | 27 |
| LogP | 3.188 |
| Activity (Ki) in nM | 21.878 |
| Polar Surface Area (PSA) | 59.81 |
| 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 | 0.93747329 |
| Pharmacokinetic Properties (SwissADME) | |
|---|---|
| Number of aromatic heavy atoms | 17 |
| Fraction csp3 | 0.32 |
| Ilogp | 2.61 |
| Xlogp3 | 3.03 |
| Wlogp | 3.48 |
| Mlogp | 2.83 |
| Silicos-it log p | 3.32 |
| Consensus log p | 3.05 |
| Esol log s | -4.11 |
| Esol solubility (mg/ml) | 0.028 |
| Esol solubility (mol/l) | 0.0000781 |
| Esol class | Moderately |
| Ali log s | -3.95 |
| Ali solubility (mg/ml) | 0.0401 |
| Ali solubility (mol/l) | 0.000112 |
| Ali class | Soluble |
| Silicos-it logsw | -6.49 |
| Silicos-it solubility (mg/ml) | 0.000116 |
| Silicos-it solubility (mol/l) | 0.00000032 |
| Silicos-it class | Poorly soluble |
| Pgp substrate | |
| Log kp (cm/s) | -6.34 |
| 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 | 4.13 |
| Pharmacokinetic Properties (ADMETLab) | |
|---|---|
| Logs | -3.607 |
| Logd | 3.279 |
| Logp | 3.676 |
| F (20%) | 0.003 |
| F (30%) | 0.005 |
| Mdck | 3.05E-05 |
| Ppb | 0.9512 |
| Vdss | 1.099 |
| Fu | 0.0416 |
| Cyp1a2-inh | 0.777 |
| Cyp1a2-sub | 0.32 |
| Cyp2c19-inh | 0.877 |
| Cyp2c19-sub | 0.842 |
| Cl | 1.206 |
| T12 | 0.277 |
| H-ht | 0.737 |
| Dili | 0.966 |
| Roa | 0.081 |
| Fdamdd | 0.874 |
| Skinsen | 0.831 |
| Ec | 0.003 |
| Ei | 0.018 |
| Respiratory | 0.916 |
| Bcf | 0.975 |
| Igc50 | 3.141 |
| Lc50 | 4.996 |
| Lc50dm | 3.694 |
| Nr-ar | 0.003 |
| Nr-ar-lbd | 0.002 |
| Nr-ahr | 0.885 |
| Nr-aromatase | 0.927 |
| Nr-er | 0.181 |
| Nr-er-lbd | 0.005 |
| Nr-ppar-gamma | 0.028 |
| Sr-are | 0.572 |
| Sr-atad5 | 0.016 |
| Sr-hse | 0.427 |
| Sr-mmp | 0.591 |
| Sr-p53 | 0.819 |
| Vol | 375.335 |
| Dense | 0.954 |
| Flex | 0.208 |
| Nstereo | 2 |
| Nongenotoxic carcinogenicity | 0 |
| Ld50 oral | 0 |
| Genotoxic carcinogenicity mutagenicity | 0 |
| Surechembl | 0 |
| Nonbiodegradable | 1 |
| Skin sensitization | 1 |
| Acute aquatic toxicity | 0 |
| Toxicophores | 0 |
| Qed | 0.775 |
| Synth | 3.399 |
| Fsp3 | 0.318 |
| Mce-18 | 88.448 |
| Natural product-likeness | -1.019 |
| Alarm nmr | 0 |
| Bms | 0 |
| Chelating | 0 |
| Pfizer | 0 |
| Gsk | Accepted |
| Goldentriangle | Accepted |