| General Information | |
|---|---|
| ZINC ID | ZINC000029054260 |
| Molecular Weight (Da) | 511 |
| SMILES | O=C(c1cc2c(cc1F)OC(c1ccc(F)cc1F)(c1ccc(F)cc1F)O2)N1CCC(F)(F)CC1 |
| Molecular Formula | C25F7N1O3 |
| Action | Inverse Agonist |
| Physicochemical Details | |
|---|---|
| Molar Refractivity | 112.144 |
| HBA | 3 |
| HBD | 0 |
| Rotatable Bonds | 3 |
| Heavy Atoms | 36 |
| LogP | 6.224 |
| Activity (Ki) in nM | 1.9953 |
| Polar Surface Area (PSA) | 38.77 |
| 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 | 1.032 |
| Pharmacokinetic Properties (SwissADME) | |
|---|---|
| Number of aromatic heavy atoms | 18 |
| Fraction csp3 | 0.24 |
| Ilogp | 4.07 |
| Xlogp3 | 5.87 |
| Wlogp | 8.38 |
| Mlogp | 6.16 |
| Silicos-it log p | 7.42 |
| Consensus log p | 6.38 |
| Esol log s | -6.81 |
| Esol solubility (mg/ml) | 0.0000784 |
| Esol solubility (mol/l) | 0.00000015 |
| Esol class | Poorly sol |
| Ali log s | -6.46 |
| Ali solubility (mg/ml) | 0.000179 |
| Ali solubility (mol/l) | 0.00000034 |
| Ali class | Poorly sol |
| Silicos-it logsw | -9.6 |
| Silicos-it solubility (mg/ml) | 0.00000012 |
| Silicos-it solubility (mol/l) | 2.52E-10 |
| Silicos-it class | Poorly soluble |
| Pgp substrate | |
| Log kp (cm/s) | -5.25 |
| Lipinski number of violations | 2 |
| Ghose number of violations | 2 |
| Veber number of violations | 0 |
| Egan number of violations | 1 |
| Muegge number of violations | 1 |
| Bioavailability score | 0.17 |
| Pains number of alerts | 0 |
| Brenk number of alerts | 0 |
| Leadlikeness number of violations | 2 |
| Synthetic accessibility | 3.34 |
| Pharmacokinetic Properties (ADMETLab) | |
|---|---|
| Logs | -4.08 |
| Logd | 2.915 |
| Logp | 4.267 |
| F (20%) | 0.001 |
| F (30%) | 0.006 |
| Mdck | - |
| Ppb | 99.51% |
| Vdss | 1.084 |
| Fu | 1.11% |
| Cyp1a2-inh | 0.08 |
| Cyp1a2-sub | 0.467 |
| Cyp2c19-inh | 0.827 |
| Cyp2c19-sub | 0.169 |
| Cl | 4.028 |
| T12 | 0.04 |
| H-ht | 0.993 |
| Dili | 0.944 |
| Roa | 0.841 |
| Fdamdd | 0.932 |
| Skinsen | 0.171 |
| Ec | 0.003 |
| Ei | 0.01 |
| Respiratory | 0.761 |
| Bcf | 2.061 |
| Igc50 | 4.444 |
| Lc50 | 6.703 |
| Lc50dm | 8.076 |
| Nr-ar | 0.007 |
| Nr-ar-lbd | 0.023 |
| Nr-ahr | 0.532 |
| Nr-aromatase | 0.384 |
| Nr-er | 0.262 |
| Nr-er-lbd | 0.006 |
| Nr-ppar-gamma | 0.503 |
| Sr-are | 0.791 |
| Sr-atad5 | 0.001 |
| Sr-hse | 0.012 |
| Sr-mmp | 0.397 |
| Sr-p53 | 0.186 |
| Vol | 451.65 |
| Dense | 1.132 |
| Flex | 0.138 |
| Nstereo | 0 |
| Nongenotoxic carcinogenicity | 2 |
| Ld50 oral | 0 |
| Genotoxic carcinogenicity mutagenicity | 0 |
| Surechembl | 1 |
| Nonbiodegradable | 1 |
| Skin sensitization | 2 |
| Acute aquatic toxicity | - |
| Toxicophores | 0 |
| Qed | 0.41 |
| Synth | 3.025 |
| Fsp3 | 0.24 |
| Mce-18 | 78.774 |
| Natural product-likeness | -0.64 |
| Alarm nmr | 0 |
| Bms | 0 |
| Chelating | 0 |
| Pfizer | - |
| Gsk | Rejected |
| Goldentriangle | Rejected |