| General Information | |
|---|---|
| ZINC ID | ZINC000058591945 |
| Molecular Weight (Da) | 462 |
| SMILES | COc1cc(F)ccc1-c1cccc(Cc2cn(C)c3ccc(NC(=O)C(C)(C)CO)cc23)n1 |
| Molecular Formula | C27F1N3O3 |
| Action | Antagonist |
| Physicochemical Details | |
|---|---|
| Molar Refractivity | 127.287 |
| HBA | 4 |
| HBD | 2 |
| Rotatable Bonds | 7 |
| Heavy Atoms | 34 |
| LogP | 4.645 |
| Activity (Ki) in nM | 26.9153 |
| Polar Surface Area (PSA) | 76.38 |
| 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 | 0.674 |
| Pharmacokinetic Properties (SwissADME) | |
|---|---|
| Number of aromatic heavy atoms | 21 |
| Fraction csp3 | 0.26 |
| Ilogp | 3.06 |
| Xlogp3 | 4.53 |
| Wlogp | 5.17 |
| Mlogp | 2.7 |
| Silicos-it log p | 5.29 |
| Consensus log p | 4.15 |
| Esol log s | -5.48 |
| Esol solubility (mg/ml) | 0.00151 |
| Esol solubility (mol/l) | 0.00000328 |
| Esol class | Moderately |
| Ali log s | -5.86 |
| Ali solubility (mg/ml) | 0.000643 |
| Ali solubility (mol/l) | 0.00000139 |
| Ali class | Moderately |
| Silicos-it logsw | -8.84 |
| Silicos-it solubility (mg/ml) | 0.00000067 |
| Silicos-it solubility (mol/l) | 1.46E-09 |
| Silicos-it class | Poorly soluble |
| Pgp substrate | |
| Log kp (cm/s) | -5.9 |
| Lipinski number of violations | 0 |
| Ghose number of violations | 1 |
| 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 | 3 |
| Synthetic accessibility | 3.6 |
| Pharmacokinetic Properties (ADMETLab) | |
|---|---|
| Logs | -6.099 |
| Logd | 3.561 |
| Logp | 4.699 |
| F (20%) | 0.002 |
| F (30%) | 0.021 |
| Mdck | - |
| Ppb | 97.40% |
| Vdss | 1.117 |
| Fu | 1.43% |
| Cyp1a2-inh | 0.412 |
| Cyp1a2-sub | 0.884 |
| Cyp2c19-inh | 0.881 |
| Cyp2c19-sub | 0.098 |
| Cl | 8.234 |
| T12 | 0.124 |
| H-ht | 0.653 |
| Dili | 0.894 |
| Roa | 0.135 |
| Fdamdd | 0.935 |
| Skinsen | 0.07 |
| Ec | 0.003 |
| Ei | 0.008 |
| Respiratory | 0.85 |
| Bcf | 1.758 |
| Igc50 | 4.336 |
| Lc50 | 5.564 |
| Lc50dm | 6.588 |
| Nr-ar | 0.359 |
| Nr-ar-lbd | 0.009 |
| Nr-ahr | 0.784 |
| Nr-aromatase | 0.497 |
| Nr-er | 0.46 |
| Nr-er-lbd | 0.016 |
| Nr-ppar-gamma | 0.739 |
| Sr-are | 0.752 |
| Sr-atad5 | 0.093 |
| Sr-hse | 0.016 |
| Sr-mmp | 0.842 |
| Sr-p53 | 0.754 |
| Vol | 477.75 |
| Dense | 0.965 |
| Flex | 0.348 |
| 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 | 0.409 |
| Synth | 2.685 |
| Fsp3 | 0.259 |
| Mce-18 | 26 |
| Natural product-likeness | -1.022 |
| Alarm nmr | 1 |
| Bms | 0 |
| Chelating | 0 |
| Pfizer | - |
| Gsk | Rejected |
| Goldentriangle | Accepted |