| General Information | |
|---|---|
| ZINC ID | ZINC000103243431 |
| Molecular Weight (Da) | 423 |
| SMILES | COc1cccc(-c2nc3c(N4CCN(C)CC4)nc(C)nc3n2C2CCOCC2)c1 |
| Molecular Formula | C23N6O2 |
| Action | Agonist |
| Physicochemical Details | |
|---|---|
| Molar Refractivity | 119.424 |
| HBA | 5 |
| HBD | 0 |
| Rotatable Bonds | 4 |
| Heavy Atoms | 31 |
| LogP | 2.199 |
| Activity (Ki) in nM | 107.152 |
| Polar Surface Area (PSA) | 68.54 |
| 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 | 0.99350154 |
| Pharmacokinetic Properties (SwissADME) | |
|---|---|
| Number of aromatic heavy atoms | 15 |
| Fraction csp3 | 0.52 |
| Ilogp | 4.19 |
| Xlogp3 | 2.66 |
| Wlogp | 2.15 |
| Mlogp | 1.97 |
| Silicos-it log p | 2.38 |
| Consensus log p | 2.67 |
| Esol log s | -4.23 |
| Esol solubility (mg/ml) | 2.49E-02 |
| Esol solubility (mol/l) | 5.90E-05 |
| Esol class | Moderately |
| Ali log s | -3.75 |
| Ali solubility (mg/ml) | 7.50E-02 |
| Ali solubility (mol/l) | 1.77E-04 |
| Ali class | Soluble |
| Silicos-it logsw | -5.34 |
| Silicos-it solubility (mg/ml) | 1.92E-03 |
| Silicos-it solubility (mol/l) | 4.55E-06 |
| Silicos-it class | Moderately soluble |
| Pgp substrate | |
| Log kp (cm/s) | -6.99 |
| 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 | 3.54 |
| Pharmacokinetic Properties (ADMETLab) | |
|---|---|
| Logs | -3.228 |
| Logd | 2.686 |
| Logp | 2.863 |
| F (20%) | 0.03 |
| F (30%) | 0.343 |
| Mdck | 9.67E-06 |
| Ppb | 0.6654 |
| Vdss | 1.261 |
| Fu | 0.3458 |
| Cyp1a2-inh | 0.117 |
| Cyp1a2-sub | 0.139 |
| Cyp2c19-inh | 0.202 |
| Cyp2c19-sub | 0.917 |
| Cl | 9.564 |
| T12 | 0.094 |
| H-ht | 0.729 |
| Dili | 0.813 |
| Roa | 0.519 |
| Fdamdd | 0.771 |
| Skinsen | 0.572 |
| Ec | 0.003 |
| Ei | 0.01 |
| Respiratory | 0.229 |
| Bcf | 1.403 |
| Igc50 | 2.653 |
| Lc50 | 3.535 |
| Lc50dm | 4.838 |
| Nr-ar | 0.015 |
| Nr-ar-lbd | 0.006 |
| Nr-ahr | 0.702 |
| Nr-aromatase | 0.015 |
| Nr-er | 0.191 |
| Nr-er-lbd | 0.02 |
| Nr-ppar-gamma | 0.007 |
| Sr-are | 0.793 |
| Sr-atad5 | 0.095 |
| Sr-hse | 0.009 |
| Sr-mmp | 0.201 |
| Sr-p53 | 0.68 |
| Vol | 428.688 |
| Dense | 0.985 |
| 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 | 0.64 |
| Fsp3 | 2.614 |
| Mce-18 | 0.522 |
| Natural product-likeness | 65.371 |
| Alarm nmr | -1.283 |
| Bms | 1 |
| Chelating | 0 |
| Pfizer | 0 |
| Gsk | Accepted |
| Goldentriangle | Rejected |