| General Information | |
|---|---|
| ZINC ID | ZINC000029052579 |
| Molecular Weight (Da) | 492 |
| SMILES | O=C(c1cc2c(cc1F)O[C@@](c1ccccc1F)(c1ccc(Cl)cc1Cl)O2)N1CCOCC1 |
| Molecular Formula | C24Cl2F2N1O4 |
| Action | Inverse Agonist |
| Physicochemical Details | |
|---|---|
| Molar Refractivity | 118.577 |
| HBA | 4 |
| HBD | 0 |
| Rotatable Bonds | 3 |
| Heavy Atoms | 33 |
| LogP | 5.803 |
| Activity (Ki) in nM | 1.9953 |
| Polar Surface Area (PSA) | 48 |
| 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 | 0.991 |
| Pharmacokinetic Properties (SwissADME) | |
|---|---|
| Number of aromatic heavy atoms | 18 |
| Fraction csp3 | 0.21 |
| Ilogp | 4.11 |
| Xlogp3 | 5.29 |
| Wlogp | 5.77 |
| Mlogp | 4.77 |
| Silicos-it log p | 6.38 |
| Consensus log p | 5.26 |
| Esol log s | -6.36 |
| Esol solubility (mg/ml) | 0.000213 |
| Esol solubility (mol/l) | 0.00000043 |
| Esol class | Poorly sol |
| Ali log s | -6.05 |
| Ali solubility (mg/ml) | 0.00044 |
| Ali solubility (mol/l) | 0.00000089 |
| Ali class | Poorly sol |
| Silicos-it logsw | -8.93 |
| Silicos-it solubility (mg/ml) | 0.00000058 |
| Silicos-it solubility (mol/l) | 1.18E-09 |
| Silicos-it class | Poorly soluble |
| Pgp substrate | |
| Log kp (cm/s) | -5.55 |
| Lipinski number of violations | 1 |
| Ghose number of violations | 2 |
| Veber number of violations | 0 |
| Egan number of violations | 0 |
| 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 | 3.83 |
| Pharmacokinetic Properties (ADMETLab) | |
|---|---|
| Logs | -4.406 |
| Logd | 3.548 |
| Logp | 4.713 |
| F (20%) | 0.002 |
| F (30%) | 0.004 |
| Mdck | - |
| Ppb | 99.49% |
| Vdss | 0.816 |
| Fu | 1.06% |
| Cyp1a2-inh | 0.232 |
| Cyp1a2-sub | 0.291 |
| Cyp2c19-inh | 0.94 |
| Cyp2c19-sub | 0.626 |
| Cl | 4.253 |
| T12 | 0.064 |
| H-ht | 0.978 |
| Dili | 0.973 |
| Roa | 0.329 |
| Fdamdd | 0.347 |
| Skinsen | 0.492 |
| Ec | 0.003 |
| Ei | 0.01 |
| Respiratory | 0.474 |
| Bcf | 2.317 |
| Igc50 | 4.358 |
| Lc50 | 7.509 |
| Lc50dm | 7.575 |
| Nr-ar | 0 |
| Nr-ar-lbd | 0.023 |
| Nr-ahr | 0.871 |
| Nr-aromatase | 0.855 |
| Nr-er | 0.492 |
| Nr-er-lbd | 0.651 |
| Nr-ppar-gamma | 0.008 |
| Sr-are | 0.725 |
| Sr-atad5 | 0.009 |
| Sr-hse | 0.004 |
| Sr-mmp | 0.798 |
| Sr-p53 | 0.857 |
| Vol | 443.228 |
| Dense | 1.108 |
| Flex | 0.138 |
| Nstereo | 1 |
| Nongenotoxic carcinogenicity | 1 |
| Ld50 oral | 0 |
| Genotoxic carcinogenicity mutagenicity | 0 |
| Surechembl | 0 |
| Nonbiodegradable | 2 |
| Skin sensitization | 2 |
| Acute aquatic toxicity | - |
| Toxicophores | 0 |
| Qed | 0.491 |
| Synth | 3.127 |
| Fsp3 | 0.208 |
| Mce-18 | 97 |
| Natural product-likeness | -1.081 |
| Alarm nmr | 0 |
| Bms | 0 |
| Chelating | 0 |
| Pfizer | - |
| Gsk | Rejected |
| Goldentriangle | Accepted |