| General Information | |
|---|---|
| ZINC ID | ZINC000034809194 |
| Molecular Weight (Da) | 304 |
| SMILES | C[C@H]1CC[C@@H](C)N1c1ccc(-c2cncc3ccccc23)nn1 |
| Molecular Formula | C19N4 |
| Action | Agonist |
| Physicochemical Details | |
|---|---|
| Molar Refractivity | 93.941 |
| HBA | 3 |
| HBD | 0 |
| Rotatable Bonds | 2 |
| Heavy Atoms | 23 |
| LogP | 3.837 |
| Activity (Ki) in nM | 7943.28 |
| Polar Surface Area (PSA) | 41.91 |
| 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 | 0.84524774 |
| Pharmacokinetic Properties (SwissADME) | |
|---|---|
| Number of aromatic heavy atoms | 16 |
| Fraction csp3 | 0.32 |
| Ilogp | 3.08 |
| Xlogp3 | 3.5 |
| Wlogp | 3.69 |
| Mlogp | 2.8 |
| Silicos-it log p | 3.36 |
| Consensus log p | 3.29 |
| Esol log s | -4.31 |
| Esol solubility (mg/ml) | 0.0147 |
| Esol solubility (mol/l) | 0.0000484 |
| Esol class | Moderately |
| Ali log s | -4.06 |
| Ali solubility (mg/ml) | 0.0263 |
| Ali solubility (mol/l) | 0.0000864 |
| Ali class | Moderately |
| Silicos-it logsw | -6.22 |
| Silicos-it solubility (mg/ml) | 0.000184 |
| Silicos-it solubility (mol/l) | 0.0000006 |
| Silicos-it class | Poorly soluble |
| Pgp substrate | |
| Log kp (cm/s) | -5.67 |
| 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 | 3.44 |
| Pharmacokinetic Properties (ADMETLab) | |
|---|---|
| Logs | -3.434 |
| Logd | 3.452 |
| Logp | 4.317 |
| F (20%) | 0.001 |
| F (30%) | 0.006 |
| Mdck | - |
| Ppb | 91.45% |
| Vdss | 2.486 |
| Fu | 6.93% |
| Cyp1a2-inh | 0.976 |
| Cyp1a2-sub | 0.533 |
| Cyp2c19-inh | 0.867 |
| Cyp2c19-sub | 0.671 |
| Cl | 6.166 |
| T12 | 0.128 |
| H-ht | 0.99 |
| Dili | 0.968 |
| Roa | 0.217 |
| Fdamdd | 0.716 |
| Skinsen | 0.886 |
| Ec | 0.003 |
| Ei | 0.032 |
| Respiratory | 0.952 |
| Bcf | 2.661 |
| Igc50 | 4.286 |
| Lc50 | 4.758 |
| Lc50dm | 4.975 |
| Nr-ar | 0.005 |
| Nr-ar-lbd | 0.003 |
| Nr-ahr | 0.466 |
| Nr-aromatase | 0.952 |
| Nr-er | 0.43 |
| Nr-er-lbd | 0.212 |
| Nr-ppar-gamma | 0.005 |
| Sr-are | 0.691 |
| Sr-atad5 | 0.009 |
| Sr-hse | 0.014 |
| Sr-mmp | 0.314 |
| Sr-p53 | 0.17 |
| Vol | 325.85 |
| Dense | 0.933 |
| Flex | 0.091 |
| Nstereo | 2 |
| Nongenotoxic carcinogenicity | 0 |
| Ld50 oral | 0 |
| Genotoxic carcinogenicity mutagenicity | 1 |
| Surechembl | 0 |
| Nonbiodegradable | 1 |
| Skin sensitization | 0 |
| Acute aquatic toxicity | - |
| Toxicophores | 0 |
| Qed | 0.715 |
| Synth | 3.214 |
| Fsp3 | 0.316 |
| Mce-18 | 66.4 |
| Natural product-likeness | -1.066 |
| Alarm nmr | 1 |
| Bms | 0 |
| Chelating | 0 |
| Pfizer | - |
| Gsk | Rejected |
| Goldentriangle | Accepted |