| General Information | |
|---|---|
| ZINC ID | ZINC000299820465 |
| Molecular Weight (Da) | 358 |
| SMILES | CC(C)(NC(=O)c1nn(-c2ccccn2)c2c1C[C@H]1C[C@@H]21)c1ccccc1 |
| Molecular Formula | C22N4O1 |
| Action | Agonist |
| Physicochemical Details | |
|---|---|
| Molar Refractivity | 105.106 |
| HBA | 3 |
| HBD | 1 |
| Rotatable Bonds | 4 |
| Heavy Atoms | 27 |
| LogP | 3.73 |
| Activity (Ki) in nM | 4.169 |
| 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 | 0.86437714 |
| Pharmacokinetic Properties (SwissADME) | |
|---|---|
| Number of aromatic heavy atoms | 17 |
| Fraction csp3 | 0.32 |
| Ilogp | 3.16 |
| Xlogp3 | 3.36 |
| Wlogp | 3.48 |
| Mlogp | 3.24 |
| Silicos-it log p | 3.32 |
| Consensus log p | 3.31 |
| Esol log s | -4.32 |
| Esol solubility (mg/ml) | 0.0174 |
| Esol solubility (mol/l) | 0.0000484 |
| Esol class | Moderately |
| Ali log s | -4.29 |
| Ali solubility (mg/ml) | 0.0182 |
| Ali solubility (mol/l) | 0.0000508 |
| Ali class | Moderately |
| 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) | -6.1 |
| 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 | 4.14 |
| Pharmacokinetic Properties (ADMETLab) | |
|---|---|
| Logs | -5.182 |
| Logd | 3.752 |
| Logp | 4.227 |
| F (20%) | 0.004 |
| F (30%) | 0.002 |
| Mdck | 2.59E-05 |
| Ppb | 0.9523 |
| Vdss | 1.015 |
| Fu | 0.0471 |
| Cyp1a2-inh | 0.706 |
| Cyp1a2-sub | 0.194 |
| Cyp2c19-inh | 0.882 |
| Cyp2c19-sub | 0.871 |
| Cl | 1.042 |
| T12 | 0.24 |
| H-ht | 0.883 |
| Dili | 0.966 |
| Roa | 0.083 |
| Fdamdd | 0.884 |
| Skinsen | 0.108 |
| Ec | 0.003 |
| Ei | 0.014 |
| Respiratory | 0.889 |
| Bcf | 0.925 |
| Igc50 | 3.373 |
| Lc50 | 5.282 |
| Lc50dm | 4.012 |
| Nr-ar | 0.004 |
| Nr-ar-lbd | 0.002 |
| Nr-ahr | 0.786 |
| Nr-aromatase | 0.748 |
| Nr-er | 0.274 |
| Nr-er-lbd | 0.006 |
| Nr-ppar-gamma | 0.03 |
| Sr-are | 0.559 |
| Sr-atad5 | 0.017 |
| Sr-hse | 0.113 |
| Sr-mmp | 0.545 |
| Sr-p53 | 0.832 |
| 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 | 3.362 |
| Fsp3 | 0.318 |
| Mce-18 | 88.448 |
| Natural product-likeness | -1.202 |
| Alarm nmr | 0 |
| Bms | 0 |
| Chelating | 0 |
| Pfizer | 0 |
| Gsk | Rejected |
| Goldentriangle | Accepted |