| General Information | |
|---|---|
| ZINC ID | ZINC000043069453 |
| Molecular Weight (Da) | 318 |
| SMILES | CCCCCN1CCc2c(nc(CC(C)(C)C)n2CC2CC2)C1 |
| Molecular Formula | C20N3 |
| Action | Agonist |
| Physicochemical Details | |
|---|---|
| Molar Refractivity | 97.618 |
| HBA | 1 |
| HBD | 0 |
| Rotatable Bonds | 8 |
| Heavy Atoms | 23 |
| LogP | 4.693 |
| Activity (Ki) in nM | 3019.952 |
| Polar Surface Area (PSA) | 21.06 |
| 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 | 0.51361733 |
| Pharmacokinetic Properties (SwissADME) | |
|---|---|
| Number of aromatic heavy atoms | 5 |
| Fraction csp3 | 0.85 |
| Ilogp | 4.07 |
| Xlogp3 | 4.45 |
| Wlogp | 3.83 |
| Mlogp | 3.3 |
| Silicos-it log p | 4.73 |
| Consensus log p | 4.08 |
| Esol log s | -4.24 |
| Esol solubility (mg/ml) | 1.81E-02 |
| Esol solubility (mol/l) | 5.69E-05 |
| Esol class | Moderately |
| Ali log s | -4.61 |
| Ali solubility (mg/ml) | 7.77E-03 |
| Ali solubility (mol/l) | 2.45E-05 |
| Ali class | Moderately |
| Silicos-it logsw | -5.18 |
| Silicos-it solubility (mg/ml) | 2.09E-03 |
| Silicos-it solubility (mol/l) | 6.58E-06 |
| Silicos-it class | Moderately soluble |
| Pgp substrate | |
| Log kp (cm/s) | -5.08 |
| 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 | 2 |
| Synthetic accessibility | 3.64 |
| Pharmacokinetic Properties (ADMETLab) | |
|---|---|
| Logs | -3.944 |
| Logd | 4.553 |
| Logp | 4.619 |
| F (20%) | 0.959 |
| F (30%) | 0.974 |
| Mdck | 1.30E-05 |
| Ppb | 0.7665 |
| Vdss | 2.445 |
| Fu | 0.2255 |
| Cyp1a2-inh | 0.065 |
| Cyp1a2-sub | 0.862 |
| Cyp2c19-inh | 0.608 |
| Cyp2c19-sub | 0.58 |
| Cl | 10.654 |
| T12 | 0.473 |
| H-ht | 0.457 |
| Dili | 0.091 |
| Roa | 0.455 |
| Fdamdd | 0.904 |
| Skinsen | 0.522 |
| Ec | 0.003 |
| Ei | 0.011 |
| Respiratory | 0.962 |
| Bcf | 1.644 |
| Igc50 | 4.137 |
| Lc50 | 4.968 |
| Lc50dm | 4.157 |
| Nr-ar | 0.023 |
| Nr-ar-lbd | 0.004 |
| Nr-ahr | 0.025 |
| Nr-aromatase | 0.141 |
| Nr-er | 0.083 |
| Nr-er-lbd | 0.148 |
| Nr-ppar-gamma | 0.021 |
| Sr-are | 0.075 |
| Sr-atad5 | 0.002 |
| Sr-hse | 0.502 |
| Sr-mmp | 0.017 |
| Sr-p53 | 0.012 |
| Vol | 356.524 |
| Dense | 0.89 |
| Flex | 13 |
| Nstereo | 0.615 |
| Nongenotoxic carcinogenicity | 0 |
| Ld50 oral | 0 |
| Genotoxic carcinogenicity mutagenicity | 0 |
| Surechembl | 0 |
| Nonbiodegradable | 0 |
| Skin sensitization | 1 |
| Acute aquatic toxicity | 0 |
| Toxicophores | 1 |
| Qed | 1 |
| Synth | 0.694 |
| Fsp3 | 2.756 |
| Mce-18 | 0.85 |
| Natural product-likeness | 41.838 |
| Alarm nmr | -0.97 |
| Bms | 0 |
| Chelating | 0 |
| Pfizer | 0 |
| Gsk | Rejected |
| Goldentriangle | Rejected |