| General Information | |
|---|---|
| ZINC ID | ZINC000103243443 |
| Molecular Weight (Da) | 421 |
| SMILES | CCc1ccccc1-c1nc2c(N3CCN(C)CC3)nc(C)nc2n1C1CCOCC1 |
| Molecular Formula | C24N6O1 |
| Action | Agonist |
| Physicochemical Details | |
|---|---|
| Molar Refractivity | 122.603 |
| HBA | 4 |
| HBD | 0 |
| Rotatable Bonds | 4 |
| Heavy Atoms | 31 |
| LogP | 3.158 |
| Activity (Ki) in nM | 14.125 |
| Polar Surface Area (PSA) | 59.31 |
| 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 | 0.81803345 |
| Pharmacokinetic Properties (SwissADME) | |
|---|---|
| Number of aromatic heavy atoms | 15 |
| Fraction csp3 | 0.54 |
| Ilogp | 4 |
| Xlogp3 | 3.49 |
| Wlogp | 2.71 |
| Mlogp | 2.7 |
| Silicos-it log p | 3.24 |
| Consensus log p | 3.23 |
| Esol log s | -4.74 |
| Esol solubility (mg/ml) | 7.65E-03 |
| Esol solubility (mol/l) | 1.82E-05 |
| Esol class | Moderately |
| Ali log s | -4.42 |
| Ali solubility (mg/ml) | 1.61E-02 |
| Ali solubility (mol/l) | 3.82E-05 |
| Ali class | Moderately |
| Silicos-it logsw | -6.01 |
| Silicos-it solubility (mg/ml) | 4.13E-04 |
| Silicos-it solubility (mol/l) | 9.82E-07 |
| Silicos-it class | Poorly soluble |
| Pgp substrate | |
| Log kp (cm/s) | -6.39 |
| Lipinski number of violations | 0 |
| Ghose number of violations | 1 |
| 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 | 3.7 |
| Pharmacokinetic Properties (ADMETLab) | |
|---|---|
| Logs | -3.65 |
| Logd | 3.277 |
| Logp | 3.58 |
| F (20%) | 0.027 |
| F (30%) | 0.318 |
| Mdck | 1.37E-05 |
| Ppb | 0.677 |
| Vdss | 1.451 |
| Fu | 0.3134 |
| Cyp1a2-inh | 0.237 |
| Cyp1a2-sub | 0.117 |
| Cyp2c19-inh | 0.335 |
| Cyp2c19-sub | 0.877 |
| Cl | 8.896 |
| T12 | 0.044 |
| H-ht | 0.879 |
| Dili | 0.787 |
| Roa | 0.708 |
| Fdamdd | 0.784 |
| Skinsen | 0.364 |
| Ec | 0.003 |
| Ei | 0.01 |
| Respiratory | 0.235 |
| Bcf | 1.521 |
| Igc50 | 2.549 |
| Lc50 | 3.704 |
| Lc50dm | 4.201 |
| Nr-ar | 0.014 |
| Nr-ar-lbd | 0.005 |
| Nr-ahr | 0.533 |
| Nr-aromatase | 0.03 |
| Nr-er | 0.201 |
| Nr-er-lbd | 0.033 |
| Nr-ppar-gamma | 0.011 |
| Sr-are | 0.763 |
| Sr-atad5 | 0.027 |
| Sr-hse | 0.034 |
| Sr-mmp | 0.256 |
| Sr-p53 | 0.67 |
| Vol | 437.193 |
| Dense | 0.961 |
| Flex | 28 |
| Nstereo | 0.143 |
| Nongenotoxic carcinogenicity | 0 |
| Ld50 oral | 0 |
| Genotoxic carcinogenicity mutagenicity | 0 |
| Surechembl | 1 |
| Nonbiodegradable | 0 |
| Skin sensitization | 1 |
| Acute aquatic toxicity | 0 |
| Toxicophores | 0 |
| Qed | 1 |
| Synth | 0.644 |
| Fsp3 | 2.695 |
| Mce-18 | 0.542 |
| Natural product-likeness | 64.649 |
| Alarm nmr | -1.122 |
| Bms | 0 |
| Chelating | 0 |
| Pfizer | 0 |
| Gsk | Rejected |
| Goldentriangle | Rejected |