| General Information | |
|---|---|
| ZINC ID | ZINC000095557473 |
| Molecular Weight (Da) | 340 |
| SMILES | C[C@@H]1COc2cccc3c(=O)c(C(=O)NC4CCCCCC4)cn1c23 |
| Molecular Formula | C20N2O3 |
| Action | Agonist |
| Physicochemical Details | |
|---|---|
| Molar Refractivity | 93.308 |
| HBA | 3 |
| HBD | 1 |
| Rotatable Bonds | 2 |
| Heavy Atoms | 25 |
| LogP | 3.819 |
| Activity (Ki) in nM | 38.019 |
| 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 | 0.87781405 |
| Pharmacokinetic Properties (SwissADME) | |
|---|---|
| Number of aromatic heavy atoms | 10 |
| Fraction csp3 | 0.5 |
| Ilogp | 2.82 |
| Xlogp3 | 3.71 |
| Wlogp | 3.41 |
| Mlogp | 2 |
| Silicos-it log p | 3.11 |
| Consensus log p | 3.01 |
| Esol log s | -4.39 |
| Esol solubility (mg/ml) | 1.40E-02 |
| Esol solubility (mol/l) | 4.11E-05 |
| Esol class | Moderately |
| Ali log s | -4.67 |
| Ali solubility (mg/ml) | 7.31E-03 |
| Ali solubility (mol/l) | 2.15E-05 |
| Ali class | Moderately |
| Silicos-it logsw | -4.91 |
| Silicos-it solubility (mg/ml) | 4.16E-03 |
| Silicos-it solubility (mol/l) | 1.22E-05 |
| Silicos-it class | Moderately soluble |
| Pgp substrate | |
| Log kp (cm/s) | -5.74 |
| 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 | 3.53 |
| Pharmacokinetic Properties (ADMETLab) | |
|---|---|
| Logs | -6.307 |
| Logd | 3.23 |
| Logp | 3.976 |
| F (20%) | 0.03 |
| F (30%) | 0.454 |
| Mdck | 2.43E-05 |
| Ppb | 0.9124 |
| Vdss | 0.988 |
| Fu | 0.0874 |
| Cyp1a2-inh | 0.557 |
| Cyp1a2-sub | 0.622 |
| Cyp2c19-inh | 0.766 |
| Cyp2c19-sub | 0.463 |
| Cl | 3.006 |
| T12 | 0.072 |
| H-ht | 0.817 |
| Dili | 0.794 |
| Roa | 0.179 |
| Fdamdd | 0.948 |
| Skinsen | 0.744 |
| Ec | 0.003 |
| Ei | 0.016 |
| Respiratory | 0.547 |
| Bcf | 0.846 |
| Igc50 | 4.561 |
| Lc50 | 4.677 |
| Lc50dm | 5.016 |
| Nr-ar | 0.315 |
| Nr-ar-lbd | 0.004 |
| Nr-ahr | 0.591 |
| Nr-aromatase | 0.87 |
| Nr-er | 0.255 |
| Nr-er-lbd | 0.005 |
| Nr-ppar-gamma | 0.123 |
| Sr-are | 0.604 |
| Sr-atad5 | 0.017 |
| Sr-hse | 0.23 |
| Sr-mmp | 0.398 |
| Sr-p53 | 0.708 |
| Vol | 352.796 |
| Dense | 0.964 |
| Flex | 24 |
| Nstereo | 0.125 |
| Nongenotoxic carcinogenicity | 1 |
| Ld50 oral | 2 |
| Genotoxic carcinogenicity mutagenicity | 0 |
| Surechembl | 4 |
| Nonbiodegradable | 0 |
| Skin sensitization | 1 |
| Acute aquatic toxicity | 0 |
| Toxicophores | 0 |
| Qed | 1 |
| Synth | 0.852 |
| Fsp3 | 2.839 |
| Mce-18 | 0.5 |
| Natural product-likeness | 75.6 |
| Alarm nmr | -0.458 |
| Bms | 0 |
| Chelating | 0 |
| Pfizer | 0 |
| Gsk | Rejected |
| Goldentriangle | Accepted |