| General Information | |
|---|---|
| ZINC ID | ZINC000095555395 |
| Molecular Weight (Da) | 340 |
| SMILES | CC[C@@H]1COc2cccc3c(=O)c(C(=O)NC4CCCCC4)cn1c23 |
| Molecular Formula | C20N2O3 |
| Action | Agonist |
| Physicochemical Details | |
|---|---|
| Molar Refractivity | 93.232 |
| HBA | 3 |
| HBD | 1 |
| Rotatable Bonds | 3 |
| Heavy Atoms | 25 |
| LogP | 3.887 |
| Activity (Ki) in nM | 21.878 |
| 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 | 0 |
| Glucocorticoid receptor binding | - |
| Thyroid receptor binding | - |
| Androgen receptor binding | + |
| Plasma protein binding | 0.79844045 |
| Pharmacokinetic Properties (SwissADME) | |
|---|---|
| Number of aromatic heavy atoms | 10 |
| Fraction csp3 | 0.5 |
| Ilogp | 3.64 |
| Xlogp3 | 3.7 |
| Wlogp | 3.41 |
| Mlogp | 2 |
| Silicos-it log p | 3.25 |
| Consensus log p | 3.2 |
| Esol log s | -4.31 |
| Esol solubility (mg/ml) | 0.0165 |
| Esol solubility (mol/l) | 0.0000486 |
| Esol class | Moderately |
| Ali log s | -4.66 |
| Ali solubility (mg/ml) | 0.00749 |
| Ali solubility (mol/l) | 0.000022 |
| Ali class | Moderately |
| Silicos-it logsw | -5.04 |
| Silicos-it solubility (mg/ml) | 0.00311 |
| Silicos-it solubility (mol/l) | 0.00000914 |
| Silicos-it class | Moderately soluble |
| Pgp substrate | |
| Log kp (cm/s) | -5.75 |
| 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 | 3.55 |
| Pharmacokinetic Properties (ADMETLab) | |
|---|---|
| Logs | -6.259 |
| Logd | 3.236 |
| Logp | 3.931 |
| F (20%) | 0.005 |
| F (30%) | 0.08 |
| Mdck | 2.33E-05 |
| Ppb | 0.918 |
| Vdss | 1.133 |
| Fu | 0.0731 |
| Cyp1a2-inh | 0.661 |
| Cyp1a2-sub | 0.599 |
| Cyp2c19-inh | 0.798 |
| Cyp2c19-sub | 0.373 |
| Cl | 3.264 |
| T12 | 0.078 |
| H-ht | 0.906 |
| Dili | 0.814 |
| Roa | 0.375 |
| Fdamdd | 0.948 |
| Skinsen | 0.701 |
| Ec | 0.003 |
| Ei | 0.014 |
| Respiratory | 0.524 |
| Bcf | 0.889 |
| Igc50 | 4.439 |
| Lc50 | 4.258 |
| Lc50dm | 5.32 |
| Nr-ar | 0.536 |
| Nr-ar-lbd | 0.025 |
| Nr-ahr | 0.623 |
| Nr-aromatase | 0.696 |
| Nr-er | 0.248 |
| Nr-er-lbd | 0.006 |
| Nr-ppar-gamma | 0.362 |
| Sr-are | 0.566 |
| Sr-atad5 | 0.011 |
| Sr-hse | 0.136 |
| Sr-mmp | 0.404 |
| Sr-p53 | 0.668 |
| Vol | 352.796 |
| Dense | 0.964 |
| Flex | 0.174 |
| Nstereo | 1 |
| Nongenotoxic carcinogenicity | 2 |
| Ld50 oral | 0 |
| Genotoxic carcinogenicity mutagenicity | 4 |
| Surechembl | 0 |
| Nonbiodegradable | 1 |
| Skin sensitization | 0 |
| Acute aquatic toxicity | 0 |
| Toxicophores | 1 |
| Qed | 0.931 |
| Synth | 2.947 |
| Fsp3 | 0.5 |
| Mce-18 | 74.2 |
| Natural product-likeness | -0.59 |
| Alarm nmr | 0 |
| Bms | 0 |
| Chelating | 0 |
| Pfizer | 0 |
| Gsk | Accepted |
| Goldentriangle | Accepted |