| General Information | |
|---|---|
| ZINC ID | ZINC000042919963 |
| Molecular Weight (Da) | 303 |
| SMILES | CCCCCN1CCc2c(nc(C(C)(C)C)n2CC2CC2)C1 |
| Molecular Formula | C19N3 |
| Action | Agonist |
| Physicochemical Details | |
|---|---|
| Molar Refractivity | 92.753 |
| HBA | 1 |
| HBD | 0 |
| Rotatable Bonds | 7 |
| Heavy Atoms | 22 |
| LogP | 4.659 |
| Activity (Ki) in nM | 870.964 |
| 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 | 0.70032489 |
| Pharmacokinetic Properties (SwissADME) | |
|---|---|
| Number of aromatic heavy atoms | 5 |
| Fraction csp3 | 0.84 |
| Ilogp | 3.91 |
| Xlogp3 | 4.13 |
| Wlogp | 3.54 |
| Mlogp | 3.07 |
| Silicos-it log p | 4.33 |
| Consensus log p | 3.8 |
| Esol log s | -4.03 |
| Esol solubility (mg/ml) | 2.83E-02 |
| Esol solubility (mol/l) | 9.34E-05 |
| Esol class | Moderately |
| Ali log s | -4.28 |
| Ali solubility (mg/ml) | 1.60E-02 |
| Ali solubility (mol/l) | 5.26E-05 |
| Ali class | Moderately |
| Silicos-it logsw | -4.79 |
| Silicos-it solubility (mg/ml) | 4.98E-03 |
| Silicos-it solubility (mol/l) | 1.64E-05 |
| Silicos-it class | Moderately soluble |
| Pgp substrate | |
| Log kp (cm/s) | -5.22 |
| 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 | 3.47 |
| Pharmacokinetic Properties (ADMETLab) | |
|---|---|
| Logs | -3.337 |
| Logd | 4.261 |
| Logp | 4.158 |
| F (20%) | 0.949 |
| F (30%) | 0.972 |
| Mdck | 1.36E-05 |
| Ppb | 0.7986 |
| Vdss | 2.814 |
| Fu | 0.213 |
| Cyp1a2-inh | 0.12 |
| Cyp1a2-sub | 0.933 |
| Cyp2c19-inh | 0.564 |
| Cyp2c19-sub | 0.78 |
| Cl | 8.084 |
| T12 | 0.156 |
| H-ht | 0.423 |
| Dili | 0.196 |
| Roa | 0.452 |
| Fdamdd | 0.875 |
| Skinsen | 0.542 |
| Ec | 0.003 |
| Ei | 0.016 |
| Respiratory | 0.94 |
| Bcf | 1.764 |
| Igc50 | 4.015 |
| Lc50 | 4.978 |
| Lc50dm | 3.936 |
| Nr-ar | 0.031 |
| Nr-ar-lbd | 0.004 |
| Nr-ahr | 0.014 |
| Nr-aromatase | 0.141 |
| Nr-er | 0.085 |
| Nr-er-lbd | 0.1 |
| Nr-ppar-gamma | 0.009 |
| Sr-are | 0.047 |
| Sr-atad5 | 0.003 |
| Sr-hse | 0.332 |
| Sr-mmp | 0.02 |
| Sr-p53 | 0.012 |
| Vol | 339.228 |
| Dense | 0.894 |
| Flex | 13 |
| Nstereo | 0.538 |
| 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 | 0.737 |
| Fsp3 | 2.691 |
| Mce-18 | 0.842 |
| Natural product-likeness | 42.171 |
| Alarm nmr | -1.032 |
| Bms | 0 |
| Chelating | 0 |
| Pfizer | 0 |
| Gsk | Rejected |
| Goldentriangle | Rejected |