| General Information | |
|---|---|
| ZINC ID | ZINC000038426027 |
| Molecular Weight (Da) | 385 |
| SMILES | CN(Cc1ccc(-c2ccccc2C(F)(F)F)cc1)C[C@@H](O)c1ccccc1 |
| Molecular Formula | C23F3N1O1 |
| Action | Agonist |
| Physicochemical Details | |
|---|---|
| Molar Refractivity | 106.286 |
| HBA | 1 |
| HBD | 1 |
| Rotatable Bonds | 7 |
| Heavy Atoms | 28 |
| LogP | 5.437 |
| Activity (Ki) in nM | 1.995 |
| Polar Surface Area (PSA) | 23.47 |
| 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 | 1.13477492 |
| Pharmacokinetic Properties (SwissADME) | |
|---|---|
| Number of aromatic heavy atoms | 18 |
| Fraction csp3 | 0.22 |
| Ilogp | 3.78 |
| Xlogp3 | 5.11 |
| Wlogp | 6.21 |
| Mlogp | 4.87 |
| Silicos-it log p | 5.64 |
| Consensus log p | 5.12 |
| Esol log s | -5.46 |
| Esol solubility (mg/ml) | 1.33E-03 |
| Esol solubility (mol/l) | 3.45E-06 |
| Esol class | Moderately |
| Ali log s | -5.35 |
| Ali solubility (mg/ml) | 1.73E-03 |
| Ali solubility (mol/l) | 4.50E-06 |
| Ali class | Moderately |
| Silicos-it logsw | -8.26 |
| Silicos-it solubility (mg/ml) | 2.13E-06 |
| Silicos-it solubility (mol/l) | 5.52E-09 |
| Silicos-it class | Poorly soluble |
| Pgp substrate | |
| Log kp (cm/s) | -5.02 |
| Lipinski number of violations | 1 |
| Ghose number of violations | 1 |
| Veber number of violations | 0 |
| Egan number of violations | 1 |
| 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 | 2.99 |
| Pharmacokinetic Properties (ADMETLab) | |
|---|---|
| Logs | -4.67 |
| Logd | 4.221 |
| Logp | 4.646 |
| F (20%) | 0.942 |
| F (30%) | 0.979 |
| Mdck | 1.53E-05 |
| Ppb | 0.9717 |
| Vdss | 1.773 |
| Fu | 0.018 |
| Cyp1a2-inh | 0.782 |
| Cyp1a2-sub | 0.912 |
| Cyp2c19-inh | 0.735 |
| Cyp2c19-sub | 0.846 |
| Cl | 11.991 |
| T12 | 0.033 |
| H-ht | 0.773 |
| Dili | 0.232 |
| Roa | 0.081 |
| Fdamdd | 0.917 |
| Skinsen | 0.037 |
| Ec | 0.004 |
| Ei | 0.013 |
| Respiratory | 0.929 |
| Bcf | 2.515 |
| Igc50 | 4.737 |
| Lc50 | 6.36 |
| Lc50dm | 7.093 |
| Nr-ar | 0.385 |
| Nr-ar-lbd | 0.015 |
| Nr-ahr | 0.021 |
| Nr-aromatase | 0.051 |
| Nr-er | 0.526 |
| Nr-er-lbd | 0.013 |
| Nr-ppar-gamma | 0.143 |
| Sr-are | 0.115 |
| Sr-atad5 | 0.006 |
| Sr-hse | 0.007 |
| Sr-mmp | 0.519 |
| Sr-p53 | 0.246 |
| Vol | 394.956 |
| Dense | 0.975 |
| Flex | 18 |
| Nstereo | 0.389 |
| Nongenotoxic carcinogenicity | 1 |
| Ld50 oral | 0 |
| Genotoxic carcinogenicity mutagenicity | 0 |
| Surechembl | 0 |
| Nonbiodegradable | 0 |
| Skin sensitization | 2 |
| Acute aquatic toxicity | 0 |
| Toxicophores | 2 |
| Qed | 0 |
| Synth | 0.602 |
| Fsp3 | 2.469 |
| Mce-18 | 0.217 |
| Natural product-likeness | 38 |
| Alarm nmr | -0.987 |
| Bms | 0 |
| Chelating | 0 |
| Pfizer | 0 |
| Gsk | Rejected |
| Goldentriangle | Rejected |