| General Information | |
|---|---|
| ZINC ID | ZINC000040834683 |
| Molecular Weight (Da) | 383 |
| SMILES | COc1cccc(Nc2cc(C(C)C)c(C(=O)NCC3CCOCC3)cn2)c1 |
| Molecular Formula | C22N3O3 |
| Action | Agonist |
| Physicochemical Details | |
|---|---|
| Molar Refractivity | 110.125 |
| HBA | 4 |
| HBD | 2 |
| Rotatable Bonds | 7 |
| Heavy Atoms | 28 |
| LogP | 3.577 |
| Activity (Ki) in nM | 398.107 |
| Polar Surface Area (PSA) | 72.48 |
| 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 | 0.93047386 |
| Pharmacokinetic Properties (SwissADME) | |
|---|---|
| Number of aromatic heavy atoms | 12 |
| Fraction csp3 | 0.45 |
| Ilogp | 3.28 |
| Xlogp3 | 3.7 |
| Wlogp | 4.11 |
| Mlogp | 2.34 |
| Silicos-it log p | 3.87 |
| Consensus log p | 3.46 |
| Esol log s | -4.34 |
| Esol solubility (mg/ml) | 1.76E-02 |
| Esol solubility (mol/l) | 4.59E-05 |
| Esol class | Moderately |
| Ali log s | -4.91 |
| Ali solubility (mg/ml) | 4.69E-03 |
| Ali solubility (mol/l) | 1.22E-05 |
| Ali class | Moderately |
| Silicos-it logsw | -6.78 |
| Silicos-it solubility (mg/ml) | 6.32E-05 |
| Silicos-it solubility (mol/l) | 1.65E-07 |
| Silicos-it class | Poorly soluble |
| Pgp substrate | |
| Log kp (cm/s) | -6.01 |
| 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 | 3 |
| Synthetic accessibility | 3.18 |
| Pharmacokinetic Properties (ADMETLab) | |
|---|---|
| Logs | -3.658 |
| Logd | 3.625 |
| Logp | 3.667 |
| F (20%) | 0.033 |
| F (30%) | 0.006 |
| Mdck | 1.93E-05 |
| Ppb | 0.9691 |
| Vdss | 0.952 |
| Fu | 0.0238 |
| Cyp1a2-inh | 0.787 |
| Cyp1a2-sub | 0.703 |
| Cyp2c19-inh | 0.956 |
| Cyp2c19-sub | 0.494 |
| Cl | 5.888 |
| T12 | 0.285 |
| H-ht | 0.835 |
| Dili | 0.597 |
| Roa | 0.715 |
| Fdamdd | 0.901 |
| Skinsen | 0.447 |
| Ec | 0.003 |
| Ei | 0.027 |
| Respiratory | 0.275 |
| Bcf | 1.367 |
| Igc50 | 4.327 |
| Lc50 | 4.928 |
| Lc50dm | 6.243 |
| Nr-ar | 0.006 |
| Nr-ar-lbd | 0.002 |
| Nr-ahr | 0.931 |
| Nr-aromatase | 0.95 |
| Nr-er | 0.148 |
| Nr-er-lbd | 0.005 |
| Nr-ppar-gamma | 0.004 |
| Sr-are | 0.258 |
| Sr-atad5 | 0.021 |
| Sr-hse | 0.648 |
| Sr-mmp | 0.52 |
| Sr-p53 | 0.029 |
| Vol | 404.305 |
| Dense | 0.948 |
| Flex | 20 |
| Nstereo | 0.35 |
| Nongenotoxic carcinogenicity | 0 |
| Ld50 oral | 0 |
| Genotoxic carcinogenicity mutagenicity | 0 |
| Surechembl | 0 |
| Nonbiodegradable | 0 |
| Skin sensitization | 2 |
| Acute aquatic toxicity | 0 |
| Toxicophores | 0 |
| Qed | 1 |
| Synth | 0.801 |
| Fsp3 | 2.9 |
| Mce-18 | 0.455 |
| Natural product-likeness | 39.312 |
| Alarm nmr | -0.885 |
| Bms | 2 |
| Chelating | 0 |
| Pfizer | 0 |
| Gsk | Accepted |
| Goldentriangle | Accepted |