| General Information | |
|---|---|
| ZINC ID | ZINC000095552223 |
| Molecular Weight (Da) | 342 |
| SMILES | CC[C@@H]1COc2cccc3c(=O)c(C(=O)N(C(C)C)C(C)C)cn1c23 |
| Molecular Formula | C20N2O3 |
| Action | Agonist |
| Physicochemical Details | |
|---|---|
| Molar Refractivity | 95.447 |
| HBA | 3 |
| HBD | 0 |
| Rotatable Bonds | 4 |
| Heavy Atoms | 25 |
| LogP | 3.687 |
| Activity (Ki) in nM | 85.114 |
| Polar Surface Area (PSA) | 51.54 |
| 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 | 0.63822901 |
| Pharmacokinetic Properties (SwissADME) | |
|---|---|
| Number of aromatic heavy atoms | 10 |
| Fraction csp3 | 0.5 |
| Ilogp | 3.29 |
| Xlogp3 | 3.67 |
| Wlogp | 3.6 |
| Mlogp | 2 |
| Silicos-it log p | 3.22 |
| Consensus log p | 3.16 |
| Esol log s | -4.24 |
| Esol solubility (mg/ml) | 1.97E-02 |
| Esol solubility (mol/l) | 5.74E-05 |
| Esol class | Moderately |
| Ali log s | -4.44 |
| Ali solubility (mg/ml) | 1.24E-02 |
| Ali solubility (mol/l) | 3.61E-05 |
| Ali class | Moderately |
| Silicos-it logsw | -4.53 |
| Silicos-it solubility (mg/ml) | 1.01E-02 |
| Silicos-it solubility (mol/l) | 2.94E-05 |
| Silicos-it class | Moderately soluble |
| Pgp substrate | |
| Log kp (cm/s) | -5.78 |
| 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 | 3.64 |
| Pharmacokinetic Properties (ADMETLab) | |
|---|---|
| Logs | -5.448 |
| Logd | 3.129 |
| Logp | 3.431 |
| F (20%) | 0.004 |
| F (30%) | 0.107 |
| Mdck | 2.07E-05 |
| Ppb | 0.9352 |
| Vdss | 0.888 |
| Fu | 0.0982 |
| Cyp1a2-inh | 0.526 |
| Cyp1a2-sub | 0.424 |
| Cyp2c19-inh | 0.868 |
| Cyp2c19-sub | 0.897 |
| Cl | 3.54 |
| T12 | 0.174 |
| H-ht | 0.951 |
| Dili | 0.824 |
| Roa | 0.006 |
| Fdamdd | 0.422 |
| Skinsen | 0.243 |
| Ec | 0.003 |
| Ei | 0.02 |
| Respiratory | 0.931 |
| Bcf | 1.674 |
| Igc50 | 3.752 |
| Lc50 | 4.894 |
| Lc50dm | 5.398 |
| Nr-ar | 0.021 |
| Nr-ar-lbd | 0.002 |
| Nr-ahr | 0.445 |
| Nr-aromatase | 0.733 |
| Nr-er | 0.54 |
| Nr-er-lbd | 0.022 |
| Nr-ppar-gamma | 0.004 |
| Sr-are | 0.502 |
| Sr-atad5 | 0.004 |
| Sr-hse | 0.006 |
| Sr-mmp | 0.217 |
| Sr-p53 | 0.011 |
| Vol | 361.352 |
| Dense | 0.947 |
| Flex | 17 |
| Nstereo | 0.294 |
| Nongenotoxic carcinogenicity | 1 |
| Ld50 oral | 2 |
| Genotoxic carcinogenicity mutagenicity | 0 |
| Surechembl | 4 |
| Nonbiodegradable | 0 |
| Skin sensitization | 2 |
| Acute aquatic toxicity | 0 |
| Toxicophores | 0 |
| Qed | 1 |
| Synth | 0.853 |
| Fsp3 | 3.216 |
| Mce-18 | 0.5 |
| Natural product-likeness | 62.667 |
| Alarm nmr | -0.494 |
| Bms | 0 |
| Chelating | 0 |
| Pfizer | 0 |
| Gsk | Rejected |
| Goldentriangle | Accepted |