| General Information | |
|---|---|
| ZINC ID | ZINC000045372482 |
| Molecular Weight (Da) | 467 |
| SMILES | Fc1ccc(C[C@H]2CC[C@H](c3ccc(Cl)cc3)N(c3ccc(Cl)cc3Cl)C2)cc1F |
| Molecular Formula | C24Cl3F2N1 |
| Action | Antagonist |
| Physicochemical Details | |
|---|---|
| Molar Refractivity | 120.926 |
| HBA | 0 |
| HBD | 0 |
| Rotatable Bonds | 4 |
| Heavy Atoms | 30 |
| LogP | 8.734 |
| Activity (Ki) in nM | 467.735 |
| Polar Surface Area (PSA) | 3.24 |
| 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 | 0.80432224 |
| Pharmacokinetic Properties (SwissADME) | |
|---|---|
| Number of aromatic heavy atoms | 18 |
| Fraction csp3 | 0.25 |
| Ilogp | 4.51 |
| Xlogp3 | 8.36 |
| Wlogp | 8.26 |
| Mlogp | 7.45 |
| Silicos-it log p | 7.89 |
| Consensus log p | 7.29 |
| Esol log s | -8.18 |
| Esol solubility (mg/ml) | 0.00000308 |
| Esol solubility (mol/l) | 6.59E-09 |
| Esol class | Poorly sol |
| Ali log s | -8.29 |
| Ali solubility (mg/ml) | 0.00000237 |
| Ali solubility (mol/l) | 5.08E-09 |
| Ali class | Poorly sol |
| Silicos-it logsw | -10.36 |
| Silicos-it solubility (mg/ml) | 2.02E-08 |
| Silicos-it solubility (mol/l) | 4.34E-11 |
| Silicos-it class | Insoluble |
| Pgp substrate | |
| Log kp (cm/s) | -3.21 |
| Lipinski number of violations | 1 |
| Ghose number of violations | 1 |
| Veber number of violations | 0 |
| Egan number of violations | 1 |
| Muegge number of violations | 2 |
| Bioavailability score | 0.55 |
| Pains number of alerts | 0 |
| Brenk number of alerts | 0 |
| Leadlikeness number of violations | 2 |
| Synthetic accessibility | 3.45 |
| Pharmacokinetic Properties (ADMETLab) | |
|---|---|
| Logs | -7.925 |
| Logd | 5.317 |
| Logp | 7.733 |
| F (20%) | 0.001 |
| F (30%) | 0.111 |
| Mdck | - |
| Ppb | 101.89% |
| Vdss | 0.752 |
| Fu | 1.11% |
| Cyp1a2-inh | 0.297 |
| Cyp1a2-sub | 0.387 |
| Cyp2c19-inh | 0.745 |
| Cyp2c19-sub | 0.063 |
| Cl | 5.571 |
| T12 | 0.008 |
| H-ht | 0.343 |
| Dili | 0.897 |
| Roa | 0.167 |
| Fdamdd | 0.977 |
| Skinsen | 0.036 |
| Ec | 0.003 |
| Ei | 0.027 |
| Respiratory | 0.025 |
| Bcf | 3.281 |
| Igc50 | 5.474 |
| Lc50 | 6.946 |
| Lc50dm | 6.876 |
| Nr-ar | 0.246 |
| Nr-ar-lbd | 0.003 |
| Nr-ahr | 0.11 |
| Nr-aromatase | 0.575 |
| Nr-er | 0.343 |
| Nr-er-lbd | 0.007 |
| Nr-ppar-gamma | 0.042 |
| Sr-are | 0.641 |
| Sr-atad5 | 0.007 |
| Sr-hse | 0.035 |
| Sr-mmp | 0.793 |
| Sr-p53 | 0.771 |
| Vol | 434.471 |
| Dense | 1.07 |
| Flex | 0.167 |
| Nstereo | 2 |
| Nongenotoxic carcinogenicity | 1 |
| Ld50 oral | 0 |
| Genotoxic carcinogenicity mutagenicity | 1 |
| Surechembl | 0 |
| Nonbiodegradable | 1 |
| Skin sensitization | 0 |
| Acute aquatic toxicity | - |
| Toxicophores | 1 |
| Qed | 0.375 |
| Synth | 3.023 |
| Fsp3 | 0.25 |
| Mce-18 | 76.667 |
| Natural product-likeness | -1.063 |
| Alarm nmr | 1 |
| Bms | 0 |
| Chelating | 0 |
| Pfizer | - |
| Gsk | Rejected |
| Goldentriangle | Rejected |