| General Information | |
|---|---|
| ZINC ID | ZINC000103243446 |
| Molecular Weight (Da) | 437 |
| SMILES | COc1ccc(-c2nc3c(N4CCN(C)CC4)nc(C)nc3n2C2CCOCC2)c(C)c1 |
| Molecular Formula | C24N6O2 |
| Action | Agonist |
| Physicochemical Details | |
|---|---|
| Molar Refractivity | 124.465 |
| HBA | 5 |
| HBD | 0 |
| Rotatable Bonds | 4 |
| Heavy Atoms | 32 |
| LogP | 2.685 |
| Activity (Ki) in nM | 83.176 |
| 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 | 0.78588116 |
| Pharmacokinetic Properties (SwissADME) | |
|---|---|
| Number of aromatic heavy atoms | 15 |
| Fraction csp3 | 0.54 |
| Ilogp | 4.14 |
| Xlogp3 | 3.03 |
| Wlogp | 2.46 |
| Mlogp | 2.18 |
| Silicos-it log p | 2.9 |
| Consensus log p | 2.94 |
| Esol log s | -4.54 |
| Esol solubility (mg/ml) | 1.26E-02 |
| Esol solubility (mol/l) | 2.89E-05 |
| Esol class | Moderately |
| Ali log s | -4.13 |
| Ali solubility (mg/ml) | 3.20E-02 |
| Ali solubility (mol/l) | 7.33E-05 |
| Ali class | Moderately |
| Silicos-it logsw | -5.72 |
| Silicos-it solubility (mg/ml) | 8.40E-04 |
| Silicos-it solubility (mol/l) | 1.92E-06 |
| Silicos-it class | Moderately soluble |
| Pgp substrate | |
| Log kp (cm/s) | -6.81 |
| 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 | 3.67 |
| Pharmacokinetic Properties (ADMETLab) | |
|---|---|
| Logs | -3.46 |
| Logd | 2.903 |
| Logp | 3.301 |
| F (20%) | 0.413 |
| F (30%) | 0.751 |
| Mdck | 9.10E-06 |
| Ppb | 0.6707 |
| Vdss | 1.418 |
| Fu | 0.3465 |
| Cyp1a2-inh | 0.071 |
| Cyp1a2-sub | 0.215 |
| Cyp2c19-inh | 0.205 |
| Cyp2c19-sub | 0.903 |
| Cl | 9.484 |
| T12 | 0.065 |
| H-ht | 0.759 |
| Dili | 0.896 |
| Roa | 0.499 |
| Fdamdd | 0.66 |
| Skinsen | 0.385 |
| Ec | 0.003 |
| Ei | 0.011 |
| Respiratory | 0.211 |
| Bcf | 1.396 |
| Igc50 | 2.765 |
| Lc50 | 3.698 |
| Lc50dm | 5.096 |
| Nr-ar | 0.029 |
| Nr-ar-lbd | 0.005 |
| Nr-ahr | 0.735 |
| Nr-aromatase | 0.018 |
| Nr-er | 0.201 |
| Nr-er-lbd | 0.03 |
| Nr-ppar-gamma | 0.007 |
| Sr-are | 0.8 |
| Sr-atad5 | 0.079 |
| Sr-hse | 0.012 |
| Sr-mmp | 0.209 |
| Sr-p53 | 0.751 |
| Vol | 445.984 |
| Dense | 0.978 |
| 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 | 0.622 |
| Fsp3 | 2.685 |
| Mce-18 | 0.542 |
| Natural product-likeness | 67.135 |
| Alarm nmr | -1.14 |
| Bms | 1 |
| Chelating | 0 |
| Pfizer | 0 |
| Gsk | Rejected |
| Goldentriangle | Rejected |