| General Information | |
|---|---|
| ZINC ID | ZINC000071316979 |
| Molecular Weight (Da) | 398 |
| SMILES | CC[C@H]1C[C@@H]2C[C@@]3(C(=O)OC)c4[nH]c5ccc(OC)cc5c4[C@H]4O[C@@H]2N([C@@H]13)[C@@H]4O |
| Molecular Formula | C22N2O5 |
| Action | Antagonist |
| Physicochemical Details | |
|---|---|
| Molar Refractivity | 103.256 |
| HBA | 5 |
| HBD | 2 |
| Rotatable Bonds | 4 |
| Heavy Atoms | 29 |
| LogP | 2.79 |
| Activity (Ki) in nM | 141.254 |
| Polar Surface Area (PSA) | 84.02 |
| 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 | 0.74995917 |
| Pharmacokinetic Properties (SwissADME) | |
|---|---|
| Number of aromatic heavy atoms | 9 |
| Fraction csp3 | 0.59 |
| Ilogp | 3.18 |
| Xlogp3 | 2.35 |
| Wlogp | 1.73 |
| Mlogp | 1.9 |
| Silicos-it log p | 2.09 |
| Consensus log p | 2.25 |
| Esol log s | -3.76 |
| Esol solubility (mg/ml) | 0.0698 |
| Esol solubility (mol/l) | 0.000175 |
| Esol class | Soluble |
| Ali log s | -3.75 |
| Ali solubility (mg/ml) | 0.0702 |
| Ali solubility (mol/l) | 0.000176 |
| Ali class | Soluble |
| Silicos-it logsw | -3.79 |
| Silicos-it solubility (mg/ml) | 0.0642 |
| Silicos-it solubility (mol/l) | 0.000161 |
| Silicos-it class | Soluble |
| Pgp substrate | |
| Log kp (cm/s) | -7.06 |
| 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 | 5.05 |
| Pharmacokinetic Properties (ADMETLab) | |
|---|---|
| Logs | -4.264 |
| Logd | 3.289 |
| Logp | 3.352 |
| F (20%) | 0.914 |
| F (30%) | 0.968 |
| Mdck | - |
| Ppb | 88.44% |
| Vdss | 2.492 |
| Fu | 8.69% |
| Cyp1a2-inh | 0.153 |
| Cyp1a2-sub | 0.679 |
| Cyp2c19-inh | 0.436 |
| Cyp2c19-sub | 0.78 |
| Cl | 7.632 |
| T12 | 0.139 |
| H-ht | 0.383 |
| Dili | 0.897 |
| Roa | 0.945 |
| Fdamdd | 0.947 |
| Skinsen | 0.19 |
| Ec | 0.003 |
| Ei | 0.013 |
| Respiratory | 0.962 |
| Bcf | 0.54 |
| Igc50 | 4.136 |
| Lc50 | 5.113 |
| Lc50dm | 5.468 |
| Nr-ar | 0.002 |
| Nr-ar-lbd | 0.007 |
| Nr-ahr | 0.931 |
| Nr-aromatase | 0.003 |
| Nr-er | 0.33 |
| Nr-er-lbd | 0.281 |
| Nr-ppar-gamma | 0.006 |
| Sr-are | 0.435 |
| Sr-atad5 | 0.007 |
| Sr-hse | 0.008 |
| Sr-mmp | 0.433 |
| Sr-p53 | 0.884 |
| Vol | 390.492 |
| Dense | 1.02 |
| Flex | 0.154 |
| Nstereo | 8 |
| Nongenotoxic carcinogenicity | 0 |
| Ld50 oral | 0 |
| Genotoxic carcinogenicity mutagenicity | 0 |
| Surechembl | 0 |
| Nonbiodegradable | 1 |
| Skin sensitization | 0 |
| Acute aquatic toxicity | - |
| Toxicophores | 3 |
| Qed | 0.773 |
| Synth | 5.998 |
| Fsp3 | 0.591 |
| Mce-18 | 119.486 |
| Natural product-likeness | 1.399 |
| Alarm nmr | 1 |
| Bms | 0 |
| Chelating | 0 |
| Pfizer | - |
| Gsk | Accepted |
| Goldentriangle | Accepted |