| General Information | |
|---|---|
| ZINC ID | ZINC000000592281 |
| Molecular Weight (Da) | 409 |
| SMILES | O=C1[C@@H](CC[C@@H](O)c2ccc(F)cc2)[C@H](c2ccc(O)cc2)N1c1ccc(F)cc1 |
| Molecular Formula | C24F2N1O3 |
| Action | Antagonist |
| Physicochemical Details | |
|---|---|
| Molar Refractivity | 108.575 |
| HBA | 3 |
| HBD | 2 |
| Rotatable Bonds | 6 |
| Heavy Atoms | 30 |
| LogP | 4.608 |
| Activity (Ki) in nM | 301.995 |
| Polar Surface Area (PSA) | 60.77 |
| 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 | 0.94174915 |
| Pharmacokinetic Properties (SwissADME) | |
|---|---|
| Number of aromatic heavy atoms | 18 |
| Fraction csp3 | 0.21 |
| Ilogp | 3.54 |
| Xlogp3 | 3.96 |
| Wlogp | 4.7 |
| Mlogp | 4.76 |
| Silicos-it log p | 4.72 |
| Consensus log p | 4.34 |
| Esol log s | -4.92 |
| Esol solubility (mg/ml) | 0.00491 |
| Esol solubility (mol/l) | 0.000012 |
| Esol class | Moderately |
| Ali log s | -4.94 |
| Ali solubility (mg/ml) | 0.00474 |
| Ali solubility (mol/l) | 0.0000116 |
| Ali class | Moderately |
| Silicos-it logsw | -7.21 |
| Silicos-it solubility (mg/ml) | 0.0000255 |
| Silicos-it solubility (mol/l) | 6.22E-08 |
| Silicos-it class | Poorly soluble |
| Pgp substrate | |
| Log kp (cm/s) | -5.99 |
| Lipinski number of violations | 1 |
| 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 | 2 |
| Synthetic accessibility | 3.37 |
| Pharmacokinetic Properties (ADMETLab) | |
|---|---|
| Logs | -4.796 |
| Logd | 3.297 |
| Logp | 3.718 |
| F (20%) | 0.002 |
| F (30%) | 0.003 |
| Mdck | - |
| Ppb | 97.15% |
| Vdss | 0.602 |
| Fu | 2.03% |
| Cyp1a2-inh | 0.223 |
| Cyp1a2-sub | 0.373 |
| Cyp2c19-inh | 0.643 |
| Cyp2c19-sub | 0.13 |
| Cl | 6.907 |
| T12 | 0.044 |
| H-ht | 0.537 |
| Dili | 0.539 |
| Roa | 0.134 |
| Fdamdd | 0.955 |
| Skinsen | 0.152 |
| Ec | 0.003 |
| Ei | 0.014 |
| Respiratory | 0.451 |
| Bcf | 2.203 |
| Igc50 | 4.724 |
| Lc50 | 5.929 |
| Lc50dm | 7.131 |
| Nr-ar | 0.363 |
| Nr-ar-lbd | 0.03 |
| Nr-ahr | 0.093 |
| Nr-aromatase | 0.902 |
| Nr-er | 0.411 |
| Nr-er-lbd | 0.044 |
| Nr-ppar-gamma | 0.011 |
| Sr-are | 0.778 |
| Sr-atad5 | 0.006 |
| Sr-hse | 0.094 |
| Sr-mmp | 0.897 |
| Sr-p53 | 0.29 |
| Vol | 412.572 |
| Dense | 0.992 |
| Flex | 0.261 |
| Nstereo | 3 |
| Nongenotoxic carcinogenicity | 1 |
| Ld50 oral | 0 |
| Genotoxic carcinogenicity mutagenicity | 1 |
| Surechembl | 0 |
| Nonbiodegradable | 1 |
| Skin sensitization | 5 |
| Acute aquatic toxicity | - |
| Toxicophores | 2 |
| Qed | 0.57 |
| Synth | 3.173 |
| Fsp3 | 0.208 |
| Mce-18 | 72.172 |
| Natural product-likeness | 0.029 |
| Alarm nmr | 1 |
| Bms | 1 |
| Chelating | 0 |
| Pfizer | - |
| Gsk | Rejected |
| Goldentriangle | Accepted |