| General Information | |
|---|---|
| ZINC ID | ZINC000013680146 |
| Molecular Weight (Da) | 388 |
| SMILES | COc1ccc(N2C(=O)[C@@H](c3ccccc3)N(c3ccc(OC)cc3)C2=O)cc1 |
| Molecular Formula | C23N2O4 |
| Action | Antagonist |
| Physicochemical Details | |
|---|---|
| Molar Refractivity | 108.798 |
| HBA | 4 |
| HBD | 0 |
| Rotatable Bonds | 5 |
| Heavy Atoms | 29 |
| LogP | 4.711 |
| Activity (Ki) in nM | 6456.54 |
| Polar Surface Area (PSA) | 59.08 |
| 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 | 0.90053957 |
| Pharmacokinetic Properties (SwissADME) | |
|---|---|
| Number of aromatic heavy atoms | 18 |
| Fraction csp3 | 0.13 |
| Ilogp | 3.59 |
| Xlogp3 | 4.07 |
| Wlogp | 3.33 |
| Mlogp | 2.66 |
| Silicos-it log p | 2.89 |
| Consensus log p | 3.31 |
| Esol log s | -4.94 |
| Esol solubility (mg/ml) | 0.00444 |
| Esol solubility (mol/l) | 0.0000114 |
| Esol class | Moderately |
| Ali log s | -5.02 |
| Ali solubility (mg/ml) | 0.00375 |
| Ali solubility (mol/l) | 0.00000965 |
| Ali class | Moderately |
| Silicos-it logsw | -6.67 |
| Silicos-it solubility (mg/ml) | 0.0000834 |
| Silicos-it solubility (mol/l) | 0.00000021 |
| Silicos-it class | Poorly soluble |
| Pgp substrate | |
| Log kp (cm/s) | -5.78 |
| 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 | 1 |
| Leadlikeness number of violations | 2 |
| Synthetic accessibility | 3.09 |
| Pharmacokinetic Properties (ADMETLab) | |
|---|---|
| Logs | -4.84 |
| Logd | 3.497 |
| Logp | 3.646 |
| F (20%) | 0.021 |
| F (30%) | 0.95 |
| Mdck | - |
| Ppb | 97.12% |
| Vdss | 0.398 |
| Fu | 1.86% |
| Cyp1a2-inh | 0.254 |
| Cyp1a2-sub | 0.833 |
| Cyp2c19-inh | 0.259 |
| Cyp2c19-sub | 0.395 |
| Cl | 5.775 |
| T12 | 0.693 |
| H-ht | 0.313 |
| Dili | 0.939 |
| Roa | 0.038 |
| Fdamdd | 0.9 |
| Skinsen | 0.335 |
| Ec | 0.003 |
| Ei | 0.066 |
| Respiratory | 0.2 |
| Bcf | 1.838 |
| Igc50 | 4.835 |
| Lc50 | 5.461 |
| Lc50dm | 6.302 |
| Nr-ar | 0.045 |
| Nr-ar-lbd | 0.122 |
| Nr-ahr | 0.413 |
| Nr-aromatase | 0.863 |
| Nr-er | 0.864 |
| Nr-er-lbd | 0.756 |
| Nr-ppar-gamma | 0.018 |
| Sr-are | 0.91 |
| Sr-atad5 | 0.813 |
| Sr-hse | 0.002 |
| Sr-mmp | 0.835 |
| Sr-p53 | 0.725 |
| Vol | 400.292 |
| Dense | 0.97 |
| Flex | 0.208 |
| Nstereo | 0 |
| Nongenotoxic carcinogenicity | 0 |
| Ld50 oral | 0 |
| Genotoxic carcinogenicity mutagenicity | 0 |
| Surechembl | 0 |
| Nonbiodegradable | 0 |
| Skin sensitization | 0 |
| Acute aquatic toxicity | - |
| Toxicophores | 2 |
| Qed | 0.561 |
| Synth | 2.137 |
| Fsp3 | 0.087 |
| Mce-18 | 22 |
| Natural product-likeness | -0.464 |
| Alarm nmr | 2 |
| Bms | 0 |
| Chelating | 0 |
| Pfizer | - |
| Gsk | Accepted |
| Goldentriangle | Accepted |