| General Information | |
|---|---|
| ZINC ID | ZINC000103262983 |
| Molecular Weight (Da) | 374 |
| SMILES | COc1ccc(COc2nn(Cc3ccc(OC)cc3)c3ccccc23)cc1 |
| Molecular Formula | C23N2O3 |
| Action | Agonist |
| Physicochemical Details | |
|---|---|
| Molar Refractivity | 110.125 |
| HBA | 4 |
| HBD | 0 |
| Rotatable Bonds | 7 |
| Heavy Atoms | 28 |
| LogP | 5.006 |
| Activity (Ki) in nM | 891.251 |
| Polar Surface Area (PSA) | 45.51 |
| 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 | 1 |
| Pharmacokinetic Properties (SwissADME) | |
|---|---|
| Number of aromatic heavy atoms | 21 |
| Fraction csp3 | 0.17 |
| Ilogp | 4.08 |
| Xlogp3 | 4.91 |
| Wlogp | 4.53 |
| Mlogp | 3.47 |
| Silicos-it log p | 4.39 |
| Consensus log p | 4.27 |
| Esol log s | -5.35 |
| Esol solubility (mg/ml) | 0.00168 |
| Esol solubility (mol/l) | 0.00000449 |
| Esol class | Moderately |
| Ali log s | -5.6 |
| Ali solubility (mg/ml) | 0.000936 |
| Ali solubility (mol/l) | 0.0000025 |
| Ali class | Moderately |
| Silicos-it logsw | -7.87 |
| Silicos-it solubility (mg/ml) | 0.00000507 |
| Silicos-it solubility (mol/l) | 1.36E-08 |
| Silicos-it class | Poorly soluble |
| Pgp substrate | |
| Log kp (cm/s) | -5.1 |
| 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 | 3.13 |
| Pharmacokinetic Properties (ADMETLab) | |
|---|---|
| Logs | -6.155 |
| Logd | 4.214 |
| Logp | 4.962 |
| F (20%) | 0.004 |
| F (30%) | 0.007 |
| Mdck | 2.13E-05 |
| Ppb | 0.9932 |
| Vdss | 1.128 |
| Fu | 0.0101 |
| Cyp1a2-inh | 0.651 |
| Cyp1a2-sub | 0.949 |
| Cyp2c19-inh | 0.909 |
| Cyp2c19-sub | 0.16 |
| Cl | 11.889 |
| T12 | 0.044 |
| H-ht | 0.06 |
| Dili | 0.931 |
| Roa | 0.017 |
| Fdamdd | 0.069 |
| Skinsen | 0.385 |
| Ec | 0.003 |
| Ei | 0.037 |
| Respiratory | 0.106 |
| Bcf | 2.471 |
| Igc50 | 4.998 |
| Lc50 | 6.639 |
| Lc50dm | 6.82 |
| Nr-ar | 0.105 |
| Nr-ar-lbd | 0.039 |
| Nr-ahr | 0.154 |
| Nr-aromatase | 0.732 |
| Nr-er | 0.67 |
| Nr-er-lbd | 0.762 |
| Nr-ppar-gamma | 0.003 |
| Sr-are | 0.694 |
| Sr-atad5 | 0.305 |
| Sr-hse | 0.016 |
| Sr-mmp | 0.49 |
| Sr-p53 | 0.226 |
| Vol | 394.138 |
| Dense | 0.949 |
| Flex | 0.318 |
| Nstereo | 0 |
| Nongenotoxic carcinogenicity | 0 |
| Ld50 oral | 0 |
| Genotoxic carcinogenicity mutagenicity | 0 |
| Surechembl | 0 |
| Nonbiodegradable | 0 |
| Skin sensitization | 1 |
| Acute aquatic toxicity | 0 |
| Toxicophores | 1 |
| Qed | 0.471 |
| Synth | 1.955 |
| Fsp3 | 0.174 |
| Mce-18 | 20 |
| Natural product-likeness | -0.897 |
| Alarm nmr | 1 |
| Bms | 0 |
| Chelating | 0 |
| Pfizer | 0 |
| Gsk | Rejected |
| Goldentriangle | Accepted |