| General Information | |
|---|---|
| ZINC ID | ZINC000029052584 |
| 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 | 4.17 |
| Xlogp3 | 5.29 |
| Wlogp | 5.77 |
| Mlogp | 4.77 |
| Silicos-it log p | 6.38 |
| Consensus log p | 5.28 |
| 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 | -4.337 |
| Logd | 3.618 |
| Logp | 4.876 |
| F (20%) | 0.003 |
| F (30%) | 0.002 |
| Mdck | - |
| Ppb | 98.09% |
| Vdss | 0.887 |
| Fu | 1.36% |
| Cyp1a2-inh | 0.169 |
| Cyp1a2-sub | 0.134 |
| Cyp2c19-inh | 0.922 |
| Cyp2c19-sub | 0.483 |
| Cl | 4.993 |
| T12 | 0.164 |
| H-ht | 0.973 |
| Dili | 0.964 |
| Roa | 0.216 |
| Fdamdd | 0.264 |
| Skinsen | 0.099 |
| Ec | 0.003 |
| Ei | 0.01 |
| Respiratory | 0.075 |
| Bcf | 2.292 |
| Igc50 | 4.327 |
| Lc50 | 7.228 |
| Lc50dm | 7.433 |
| Nr-ar | 0.002 |
| Nr-ar-lbd | 0.018 |
| Nr-ahr | 0.758 |
| Nr-aromatase | 0.747 |
| Nr-er | 0.381 |
| Nr-er-lbd | 0.336 |
| Nr-ppar-gamma | 0.008 |
| Sr-are | 0.74 |
| Sr-atad5 | 0.01 |
| Sr-hse | 0.005 |
| Sr-mmp | 0.811 |
| Sr-p53 | 0.781 |
| 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 |