| General Information | |
|---|---|
| ZINC ID | ZINC000095552495 |
| Molecular Weight (Da) | 378 |
| SMILES | C[C@@H]1COc2cccc3c(=O)c(C(=O)NC45CC6CC(CC(C6)C4)C5)cn1c23 |
| Molecular Formula | C23N2O3 |
| Action | Agonist |
| Physicochemical Details | |
|---|---|
| Molar Refractivity | 103.31 |
| HBA | 3 |
| HBD | 1 |
| Rotatable Bonds | 2 |
| Heavy Atoms | 28 |
| LogP | 3.648 |
| Activity (Ki) in nM | 46.774 |
| 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 | 0.87458866 |
| Pharmacokinetic Properties (SwissADME) | |
|---|---|
| Number of aromatic heavy atoms | 10 |
| Fraction csp3 | 0.57 |
| Ilogp | 3.68 |
| Xlogp3 | 4.03 |
| Wlogp | 3.65 |
| Mlogp | 2.65 |
| Silicos-it log p | 3.39 |
| Consensus log p | 3.48 |
| Esol log s | -4.79 |
| Esol solubility (mg/ml) | 6.11E-03 |
| Esol solubility (mol/l) | 1.62E-05 |
| Esol class | Moderately |
| Ali log s | -5 |
| Ali solubility (mg/ml) | 3.78E-03 |
| Ali solubility (mol/l) | 1.00E-05 |
| Ali class | Moderately |
| Silicos-it logsw | -5.24 |
| Silicos-it solubility (mg/ml) | 2.19E-03 |
| Silicos-it solubility (mol/l) | 5.79E-06 |
| 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 | 2 |
| Synthetic accessibility | 5.48 |
| Pharmacokinetic Properties (ADMETLab) | |
|---|---|
| Logs | -6.482 |
| Logd | 3.733 |
| Logp | 4.238 |
| F (20%) | 0.001 |
| F (30%) | 0.012 |
| Mdck | 3.63E-05 |
| Ppb | 0.7441 |
| Vdss | 0.852 |
| Fu | 0.1128 |
| Cyp1a2-inh | 0.315 |
| Cyp1a2-sub | 0.202 |
| Cyp2c19-inh | 0.829 |
| Cyp2c19-sub | 0.136 |
| Cl | 2.17 |
| T12 | 0.025 |
| H-ht | 0.747 |
| Dili | 0.33 |
| Roa | 0.038 |
| Fdamdd | 0.907 |
| Skinsen | 0.203 |
| Ec | 0.003 |
| Ei | 0.013 |
| Respiratory | 0.74 |
| Bcf | 2.286 |
| Igc50 | 4.592 |
| Lc50 | 5.537 |
| Lc50dm | 6.06 |
| Nr-ar | 0.002 |
| Nr-ar-lbd | 0.002 |
| Nr-ahr | 0.611 |
| Nr-aromatase | 0.013 |
| Nr-er | 0.224 |
| Nr-er-lbd | 0.003 |
| Nr-ppar-gamma | 0.014 |
| Sr-are | 0.693 |
| Sr-atad5 | 0.008 |
| Sr-hse | 0.817 |
| Sr-mmp | 0.416 |
| Sr-p53 | 0.66 |
| Vol | 387.571 |
| Dense | 0.976 |
| Flex | 29 |
| Nstereo | 0.103 |
| Nongenotoxic carcinogenicity | 1 |
| Ld50 oral | 2 |
| Genotoxic carcinogenicity mutagenicity | 0 |
| Surechembl | 4 |
| Nonbiodegradable | 0 |
| Skin sensitization | 1 |
| Acute aquatic toxicity | 0 |
| Toxicophores | 0 |
| Qed | 2 |
| Synth | 0.868 |
| Fsp3 | 4.296 |
| Mce-18 | 0.565 |
| Natural product-likeness | 117.333 |
| Alarm nmr | -0.43 |
| Bms | 0 |
| Chelating | 0 |
| Pfizer | 0 |
| Gsk | Rejected |
| Goldentriangle | Rejected |