| General Information | |
|---|---|
| ZINC ID | levonantradol |
| Molecular Weight (Da) | 437 |
| SMILES | C[C@H]1[C@@H]2CC[C@H](C[C@H]2c2c(N1)cc(cc2OC(=O)C)O[C@H](C)CCCc1ccccc1)O |
| Molecular Formula | C27H35NO4 |
| Action | Agonist |
| Physicochemical Details | |
|---|---|
| Molar Refractivity | 131.13 |
| HBA | 5 |
| HBD | 2 |
| Rotatable Bonds | 8 |
| Heavy Atoms | 32 |
| LogP | 4.89 |
| Activity (Ki) in nM | 2.884 |
| Polar Surface Area (PSA) | 67.79 |
| 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 | 0.94158339 |
| Pharmacokinetic Properties (SwissADME) | |
|---|---|
| Number of aromatic heavy atoms | 12 |
| Fraction csp3 | 0.52 |
| Ilogp | 4.28 |
| Xlogp3 | 5.7 |
| Wlogp | 4.89 |
| Mlogp | 3.92 |
| Silicos-it log p | 4.96 |
| Consensus log p | 4.75 |
| Esol log s | -5.89 |
| Esol solubility (mg/ml) | 0.000559 |
| Esol solubility (mol/l) | 0.00000128 |
| Esol class | Moderately |
| Ali log s | -6.89 |
| Ali solubility (mg/ml) | 0.0000564 |
| Ali solubility (mol/l) | 0.00000012 |
| Ali class | Poorly sol |
| Silicos-it logsw | -7.15 |
| Silicos-it solubility (mg/ml) | 0.000031 |
| Silicos-it solubility (mol/l) | 0.00000007 |
| Silicos-it class | Poorly soluble |
| Pgp substrate | |
| Log kp (cm/s) | -4.92 |
| Lipinski number of violations | 0 |
| Ghose number of violations | 1 |
| Veber number of violations | 0 |
| Egan number of violations | 0 |
| Muegge number of violations | 1 |
| Bioavailability score | 0.55 |
| Pains number of alerts | 0 |
| Brenk number of alerts | 1 |
| Leadlikeness number of violations | 3 |
| Synthetic accessibility | 4.86 |
| Pharmacokinetic Properties (ADMETLab) | |
|---|---|
| Logs | -7.186 |
| Logd | 4.539 |
| Logp | 6.327 |
| F (20%) | 0.002 |
| F (30%) | 0.043 |
| Mdck | - |
| Ppb | 99.26% |
| Vdss | 0.872 |
| Fu | 1.64% |
| Cyp1a2-inh | 0.786 |
| Cyp1a2-sub | 0.364 |
| Cyp2c19-inh | 0.955 |
| Cyp2c19-sub | 0.132 |
| Cl | 3.167 |
| T12 | 0.239 |
| H-ht | 0.717 |
| Dili | 0.831 |
| Roa | 0.087 |
| Fdamdd | 0.976 |
| Skinsen | 0.885 |
| Ec | 0.004 |
| Ei | 0.061 |
| Respiratory | 0.847 |
| Bcf | 2.471 |
| Igc50 | 4.888 |
| Lc50 | 5.858 |
| Lc50dm | 5.703 |
| Nr-ar | 0.714 |
| Nr-ar-lbd | 0.01 |
| Nr-ahr | 0.677 |
| Nr-aromatase | 0.722 |
| Nr-er | 0.177 |
| Nr-er-lbd | 0.012 |
| Nr-ppar-gamma | 0.42 |
| Sr-are | 0.41 |
| Sr-atad5 | 0.007 |
| Sr-hse | 0.536 |
| Sr-mmp | 0.787 |
| Sr-p53 | 0.616 |
| Vol | 469.025 |
| Dense | 0.932 |
| Flex | 0.348 |
| Nstereo | 5 |
| Nongenotoxic carcinogenicity | 0 |
| Ld50 oral | 0 |
| Genotoxic carcinogenicity mutagenicity | 1 |
| Surechembl | 0 |
| Nonbiodegradable | 0 |
| Skin sensitization | 3 |
| Acute aquatic toxicity | - |
| Toxicophores | 1 |
| Qed | 0.445 |
| Synth | 4.046 |
| Fsp3 | 0.519 |
| Mce-18 | 76.854 |
| Natural product-likeness | 0.956 |
| Alarm nmr | 1 |
| Bms | 0 |
| Chelating | 0 |
| Pfizer | - |
| Gsk | Rejected |
| Goldentriangle | Accepted |