| General Information | |
|---|---|
| ZINC ID | ZINC000096929212 |
| Molecular Weight (Da) | 368 |
| SMILES | COCCn1c2c(cc(C(=O)NCc3ccccc3)c1=O)CCCCCC2 |
| Molecular Formula | C22N2O3 |
| Action | Agonist |
| Physicochemical Details | |
|---|---|
| Molar Refractivity | 106.383 |
| HBA | 3 |
| HBD | 1 |
| Rotatable Bonds | 6 |
| Heavy Atoms | 27 |
| LogP | 3.964 |
| Activity (Ki) in nM | 1778.28 |
| 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 | 0.91568023 |
| Pharmacokinetic Properties (SwissADME) | |
|---|---|
| Number of aromatic heavy atoms | 12 |
| Fraction csp3 | 0.45 |
| Ilogp | 3.69 |
| Xlogp3 | 3.61 |
| Wlogp | 2.93 |
| Mlogp | 2.68 |
| Silicos-it log p | 4.2 |
| Consensus log p | 3.42 |
| Esol log s | -4.27 |
| Esol solubility (mg/ml) | 0.02 |
| Esol solubility (mol/l) | 0.0000542 |
| Esol class | Moderately |
| Ali log s | -4.56 |
| Ali solubility (mg/ml) | 0.0101 |
| Ali solubility (mol/l) | 0.0000273 |
| Ali class | Moderately |
| Silicos-it logsw | -6.58 |
| Silicos-it solubility (mg/ml) | 0.0000969 |
| Silicos-it solubility (mol/l) | 0.00000026 |
| Silicos-it class | Poorly soluble |
| Pgp substrate | |
| Log kp (cm/s) | -5.98 |
| 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 | 3.31 |
| Pharmacokinetic Properties (ADMETLab) | |
|---|---|
| Logs | -4.699 |
| Logd | 3.167 |
| Logp | 3.554 |
| F (20%) | 0.267 |
| F (30%) | 0.954 |
| Mdck | - |
| Ppb | 92.10% |
| Vdss | 1.276 |
| Fu | 3.26% |
| Cyp1a2-inh | 0.75 |
| Cyp1a2-sub | 0.476 |
| Cyp2c19-inh | 0.885 |
| Cyp2c19-sub | 0.246 |
| Cl | 4.394 |
| T12 | 0.206 |
| H-ht | 0.812 |
| Dili | 0.228 |
| Roa | 0.742 |
| Fdamdd | 0.154 |
| Skinsen | 0.323 |
| Ec | 0.003 |
| Ei | 0.012 |
| Respiratory | 0.074 |
| Bcf | 1.123 |
| Igc50 | 4.491 |
| Lc50 | 5.12 |
| Lc50dm | 5.33 |
| Nr-ar | 0.025 |
| Nr-ar-lbd | 0.004 |
| Nr-ahr | 0.646 |
| Nr-aromatase | 0.696 |
| Nr-er | 0.209 |
| Nr-er-lbd | 0.011 |
| Nr-ppar-gamma | 0.187 |
| Sr-are | 0.246 |
| Sr-atad5 | 0.017 |
| Sr-hse | 0.031 |
| Sr-mmp | 0.118 |
| Sr-p53 | 0.044 |
| Vol | 393.308 |
| Dense | 0.936 |
| Flex | 0.333 |
| Nstereo | 0 |
| Nongenotoxic carcinogenicity | 0 |
| Ld50 oral | 0 |
| Genotoxic carcinogenicity mutagenicity | 0 |
| Surechembl | 0 |
| Nonbiodegradable | 2 |
| Skin sensitization | 1 |
| Acute aquatic toxicity | - |
| Toxicophores | 0 |
| Qed | 0.852 |
| Synth | 2.2 |
| Fsp3 | 0.455 |
| Mce-18 | 38 |
| Natural product-likeness | -1.331 |
| Alarm nmr | 0 |
| Bms | 0 |
| Chelating | 0 |
| Pfizer | - |
| Gsk | Accepted |
| Goldentriangle | Accepted |