| General Information | |
|---|---|
| ZINC ID | ZINC000058592130 |
| Molecular Weight (Da) | 431 |
| SMILES | COc1cc(F)ccc1-c1cccc(Cn2ccc3ccc(NC(=O)C(C)(C)C)cc32)c1 |
| Molecular Formula | C27F1N2O2 |
| Action | Antagonist |
| Physicochemical Details | |
|---|---|
| Molar Refractivity | 123.135 |
| HBA | 2 |
| HBD | 1 |
| Rotatable Bonds | 6 |
| Heavy Atoms | 32 |
| LogP | 6.06 |
| Activity (Ki) in nM | 57.544 |
| Polar Surface Area (PSA) | 43.26 |
| 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 | 1.078 |
| Pharmacokinetic Properties (SwissADME) | |
|---|---|
| Number of aromatic heavy atoms | 21 |
| Fraction csp3 | 0.22 |
| Ilogp | 4.01 |
| Xlogp3 | 5.87 |
| Wlogp | 6.72 |
| Mlogp | 4.34 |
| Silicos-it log p | 5.93 |
| Consensus log p | 5.37 |
| Esol log s | -6.23 |
| Esol solubility (mg/ml) | 0.000253 |
| Esol solubility (mol/l) | 0.00000058 |
| Esol class | Poorly sol |
| Ali log s | -6.55 |
| Ali solubility (mg/ml) | 0.000121 |
| Ali solubility (mol/l) | 0.00000028 |
| Ali class | Poorly sol |
| Silicos-it logsw | -9.41 |
| Silicos-it solubility (mg/ml) | 0.00000016 |
| Silicos-it solubility (mol/l) | 3.91E-10 |
| Silicos-it class | Poorly soluble |
| Pgp substrate | |
| Log kp (cm/s) | -4.76 |
| Lipinski number of violations | 1 |
| Ghose number of violations | 1 |
| Veber number of violations | 0 |
| Egan number of violations | 1 |
| Muegge number of violations | 1 |
| Bioavailability score | 0.55 |
| Pains number of alerts | 0 |
| Brenk number of alerts | 0 |
| Leadlikeness number of violations | 2 |
| Synthetic accessibility | 3.1 |
| Pharmacokinetic Properties (ADMETLab) | |
|---|---|
| Logs | -6.75 |
| Logd | 4.474 |
| Logp | 6.002 |
| F (20%) | 0.092 |
| F (30%) | 0.713 |
| Mdck | - |
| Ppb | 99.06% |
| Vdss | 1.093 |
| Fu | 0.88% |
| Cyp1a2-inh | 0.498 |
| Cyp1a2-sub | 0.851 |
| Cyp2c19-inh | 0.85 |
| Cyp2c19-sub | 0.062 |
| Cl | 6.449 |
| T12 | 0.055 |
| H-ht | 0.463 |
| Dili | 0.855 |
| Roa | 0.06 |
| Fdamdd | 0.952 |
| Skinsen | 0.325 |
| Ec | 0.003 |
| Ei | 0.012 |
| Respiratory | 0.754 |
| Bcf | 2.725 |
| Igc50 | 4.946 |
| Lc50 | 6.209 |
| Lc50dm | 6.902 |
| Nr-ar | 0.128 |
| Nr-ar-lbd | 0.012 |
| Nr-ahr | 0.87 |
| Nr-aromatase | 0.927 |
| Nr-er | 0.488 |
| Nr-er-lbd | 0.015 |
| Nr-ppar-gamma | 0.179 |
| Sr-are | 0.793 |
| Sr-atad5 | 0.016 |
| Sr-hse | 0.364 |
| Sr-mmp | 0.881 |
| Sr-p53 | 0.626 |
| Vol | 457.963 |
| Dense | 0.939 |
| Flex | 0.304 |
| Nstereo | 0 |
| Nongenotoxic carcinogenicity | 1 |
| Ld50 oral | 0 |
| Genotoxic carcinogenicity mutagenicity | 1 |
| Surechembl | 0 |
| Nonbiodegradable | 3 |
| Skin sensitization | 4 |
| Acute aquatic toxicity | - |
| Toxicophores | 2 |
| Qed | 0.393 |
| Synth | 2.31 |
| Fsp3 | 0.222 |
| Mce-18 | 25 |
| Natural product-likeness | -1.404 |
| Alarm nmr | 1 |
| Bms | 0 |
| Chelating | 0 |
| Pfizer | - |
| Gsk | Rejected |
| Goldentriangle | Accepted |