| General Information | |
|---|---|
| ZINC ID | ZINC000071319282 |
| Molecular Weight (Da) | 382 |
| SMILES | CC[C@H]1C[C@@H]2C[C@@]3(C(=O)OC)c4[nH]c5ccc(OC)cc5c4[C@@H]4CN([C@H]2O4)[C@@H]13 |
| Molecular Formula | C22N2O4 |
| Action | Antagonist |
| Physicochemical Details | |
|---|---|
| Molar Refractivity | 102.226 |
| HBA | 4 |
| HBD | 1 |
| Rotatable Bonds | 4 |
| Heavy Atoms | 28 |
| LogP | 3.13 |
| Activity (Ki) in nM | 199.526 |
| Polar Surface Area (PSA) | 63.79 |
| 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 | 0.72350001 |
| Pharmacokinetic Properties (SwissADME) | |
|---|---|
| Number of aromatic heavy atoms | 9 |
| Fraction csp3 | 0.59 |
| Ilogp | 3.58 |
| Xlogp3 | 2.87 |
| Wlogp | 2.41 |
| Mlogp | 2.29 |
| Silicos-it log p | 2.99 |
| Consensus log p | 2.83 |
| Esol log s | -3.99 |
| Esol solubility (mg/ml) | 0.0389 |
| Esol solubility (mol/l) | 0.000102 |
| Esol class | Soluble |
| Ali log s | -3.87 |
| Ali solubility (mg/ml) | 0.0517 |
| Ali solubility (mol/l) | 0.000135 |
| Ali class | Soluble |
| Silicos-it logsw | -4.61 |
| Silicos-it solubility (mg/ml) | 0.00934 |
| Silicos-it solubility (mol/l) | 0.0000244 |
| Silicos-it class | Moderately soluble |
| Pgp substrate | |
| Log kp (cm/s) | -6.6 |
| 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 | 4.92 |
| Pharmacokinetic Properties (ADMETLab) | |
|---|---|
| Logs | -4.354 |
| Logd | 3.726 |
| Logp | 3.966 |
| F (20%) | 0.911 |
| F (30%) | 0.85 |
| Mdck | - |
| Ppb | 92.15% |
| Vdss | 2.281 |
| Fu | 4.69% |
| Cyp1a2-inh | 0.321 |
| Cyp1a2-sub | 0.929 |
| Cyp2c19-inh | 0.783 |
| Cyp2c19-sub | 0.886 |
| Cl | 6.959 |
| T12 | 0.158 |
| H-ht | 0.715 |
| Dili | 0.908 |
| Roa | 0.97 |
| Fdamdd | 0.964 |
| Skinsen | 0.398 |
| Ec | 0.004 |
| Ei | 0.052 |
| Respiratory | 0.962 |
| Bcf | 1.109 |
| Igc50 | 4.573 |
| Lc50 | 6.621 |
| Lc50dm | 5.639 |
| Nr-ar | 0.004 |
| Nr-ar-lbd | 0.035 |
| Nr-ahr | 0.945 |
| Nr-aromatase | 0.022 |
| Nr-er | 0.1 |
| Nr-er-lbd | 0.028 |
| Nr-ppar-gamma | 0.005 |
| Sr-are | 0.488 |
| Sr-atad5 | 0.028 |
| Sr-hse | 0.176 |
| Sr-mmp | 0.365 |
| Sr-p53 | 0.901 |
| Vol | 381.702 |
| Dense | 1.001 |
| Flex | 0.154 |
| Nstereo | 7 |
| Nongenotoxic carcinogenicity | 0 |
| Ld50 oral | 0 |
| Genotoxic carcinogenicity mutagenicity | 0 |
| Surechembl | 0 |
| Nonbiodegradable | 1 |
| Skin sensitization | 0 |
| Acute aquatic toxicity | - |
| Toxicophores | 3 |
| Qed | 0.827 |
| Synth | 5.883 |
| Fsp3 | 0.591 |
| Mce-18 | 115.971 |
| Natural product-likeness | 1.282 |
| Alarm nmr | 1 |
| Bms | 0 |
| Chelating | 0 |
| Pfizer | - |
| Gsk | Accepted |
| Goldentriangle | Accepted |