| General Information | |
|---|---|
| ZINC ID | ZINC000013742512 |
| Molecular Weight (Da) | 396 |
| SMILES | COc1ccc(C(=O)c2c(C)n(CCN3CCOCC3)c3c(F)cccc23)cc1 |
| Molecular Formula | C23F1N2O3 |
| Action | Antagonist |
| Physicochemical Details | |
|---|---|
| Molar Refractivity | 109.171 |
| HBA | 3 |
| HBD | 0 |
| Rotatable Bonds | 6 |
| Heavy Atoms | 29 |
| LogP | 3.804 |
| Activity (Ki) in nM | 575.44 |
| Polar Surface Area (PSA) | 43.7 |
| 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 | 0.93312519 |
| Pharmacokinetic Properties (SwissADME) | |
|---|---|
| Number of aromatic heavy atoms | 15 |
| Fraction csp3 | 0.35 |
| Ilogp | 3.94 |
| Xlogp3 | 3.41 |
| Wlogp | 3.7 |
| Mlogp | 2.24 |
| Silicos-it log p | 4.58 |
| Consensus log p | 3.57 |
| Esol log s | -4.43 |
| Esol solubility (mg/ml) | 0.0146 |
| Esol solubility (mol/l) | 0.0000369 |
| Esol class | Moderately |
| Ali log s | -4.01 |
| Ali solubility (mg/ml) | 0.039 |
| Ali solubility (mol/l) | 0.0000983 |
| Ali class | Moderately |
| Silicos-it logsw | -6.64 |
| Silicos-it solubility (mg/ml) | 0.0000912 |
| Silicos-it solubility (mol/l) | 0.00000023 |
| Silicos-it class | Poorly soluble |
| Pgp substrate | |
| Log kp (cm/s) | -6.3 |
| 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 | 3.12 |
| Pharmacokinetic Properties (ADMETLab) | |
|---|---|
| Logs | -4.175 |
| Logd | 3.422 |
| Logp | 3.634 |
| F (20%) | 0.009 |
| F (30%) | 0.029 |
| Mdck | - |
| Ppb | 95.98% |
| Vdss | 1.605 |
| Fu | 2.21% |
| Cyp1a2-inh | 0.551 |
| Cyp1a2-sub | 0.905 |
| Cyp2c19-inh | 0.755 |
| Cyp2c19-sub | 0.581 |
| Cl | 9.502 |
| T12 | 0.019 |
| H-ht | 0.83 |
| Dili | 0.873 |
| Roa | 0.658 |
| Fdamdd | 0.079 |
| Skinsen | 0.078 |
| Ec | 0.003 |
| Ei | 0.014 |
| Respiratory | 0.429 |
| Bcf | 1.799 |
| Igc50 | 4.256 |
| Lc50 | 5.659 |
| Lc50dm | 7.043 |
| Nr-ar | 0.043 |
| Nr-ar-lbd | 0.01 |
| Nr-ahr | 0.685 |
| Nr-aromatase | 0.116 |
| Nr-er | 0.237 |
| Nr-er-lbd | 0.053 |
| Nr-ppar-gamma | 0.006 |
| Sr-are | 0.532 |
| Sr-atad5 | 0.025 |
| Sr-hse | 0.005 |
| Sr-mmp | 0.131 |
| Sr-p53 | 0.084 |
| Vol | 405.478 |
| Dense | 0.977 |
| Flex | 0.261 |
| Nstereo | 0 |
| Nongenotoxic carcinogenicity | 1 |
| Ld50 oral | 0 |
| Genotoxic carcinogenicity mutagenicity | 0 |
| Surechembl | 0 |
| Nonbiodegradable | 2 |
| Skin sensitization | 1 |
| Acute aquatic toxicity | - |
| Toxicophores | 3 |
| Qed | 0.597 |
| Synth | 2.297 |
| Fsp3 | 0.348 |
| Mce-18 | 49.677 |
| Natural product-likeness | -1.143 |
| Alarm nmr | 2 |
| Bms | 0 |
| Chelating | 0 |
| Pfizer | - |
| Gsk | Accepted |
| Goldentriangle | Accepted |