| General Information | |
|---|---|
| ZINC ID | ZINC000095556004 |
| Molecular Weight (Da) | 356 |
| SMILES | CC[C@@H]1COc2cccc3c(=O)c(C(=O)N[C@@H](C)CCC(C)C)cn1c23 |
| Molecular Formula | C21N2O3 |
| Action | Agonist |
| Physicochemical Details | |
|---|---|
| Molar Refractivity | 99.659 |
| HBA | 3 |
| HBD | 1 |
| Rotatable Bonds | 6 |
| Heavy Atoms | 26 |
| LogP | 4.443 |
| Activity (Ki) in nM | 15.849 |
| Polar Surface Area (PSA) | 60.33 |
| 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 | 0.78934478 |
| Pharmacokinetic Properties (SwissADME) | |
|---|---|
| Number of aromatic heavy atoms | 10 |
| Fraction csp3 | 0.52 |
| Ilogp | 3.81 |
| Xlogp3 | 4.92 |
| Wlogp | 3.9 |
| Mlogp | 2.22 |
| Silicos-it log p | 4.06 |
| Consensus log p | 3.78 |
| Esol log s | -4.97 |
| Esol solubility (mg/ml) | 3.80E-03 |
| Esol solubility (mol/l) | 1.07E-05 |
| Esol class | Moderately |
| Ali log s | -5.92 |
| Ali solubility (mg/ml) | 4.25E-04 |
| Ali solubility (mol/l) | 1.19E-06 |
| Ali class | Moderately |
| Silicos-it logsw | -5.66 |
| Silicos-it solubility (mg/ml) | 7.80E-04 |
| Silicos-it solubility (mol/l) | 2.19E-06 |
| Silicos-it class | Moderately soluble |
| Pgp substrate | |
| Log kp (cm/s) | -4.98 |
| 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 | 3.99 |
| Pharmacokinetic Properties (ADMETLab) | |
|---|---|
| Logs | -5.561 |
| Logd | 3.817 |
| Logp | 4.542 |
| F (20%) | 0.002 |
| F (30%) | 0.004 |
| Mdck | 2.19E-05 |
| Ppb | 0.9049 |
| Vdss | 0.863 |
| Fu | 0.0637 |
| Cyp1a2-inh | 0.51 |
| Cyp1a2-sub | 0.75 |
| Cyp2c19-inh | 0.838 |
| Cyp2c19-sub | 0.627 |
| Cl | 3.908 |
| T12 | 0.079 |
| H-ht | 0.972 |
| Dili | 0.906 |
| Roa | 0.12 |
| Fdamdd | 0.949 |
| Skinsen | 0.52 |
| Ec | 0.003 |
| Ei | 0.014 |
| Respiratory | 0.59 |
| Bcf | 1.407 |
| Igc50 | 4.355 |
| Lc50 | 5.288 |
| Lc50dm | 5.093 |
| Nr-ar | 0.089 |
| Nr-ar-lbd | 0.003 |
| Nr-ahr | 0.394 |
| Nr-aromatase | 0.07 |
| Nr-er | 0.296 |
| Nr-er-lbd | 0.011 |
| Nr-ppar-gamma | 0.059 |
| Sr-are | 0.41 |
| Sr-atad5 | 0.007 |
| Sr-hse | 0.048 |
| Sr-mmp | 0.346 |
| Sr-p53 | 0.52 |
| Vol | 378.648 |
| Dense | 0.941 |
| Flex | 17 |
| Nstereo | 0.412 |
| Nongenotoxic carcinogenicity | 2 |
| Ld50 oral | 2 |
| Genotoxic carcinogenicity mutagenicity | 0 |
| Surechembl | 4 |
| Nonbiodegradable | 0 |
| Skin sensitization | 1 |
| Acute aquatic toxicity | 0 |
| Toxicophores | 0 |
| Qed | 1 |
| Synth | 0.854 |
| Fsp3 | 3.328 |
| Mce-18 | 0.524 |
| Natural product-likeness | 59.375 |
| Alarm nmr | -0.433 |
| Bms | 0 |
| Chelating | 0 |
| Pfizer | 0 |
| Gsk | Rejected |
| Goldentriangle | Rejected |