| General Information | |
|---|---|
| ZINC ID | ZINC000040953925 |
| Molecular Weight (Da) | 395 |
| SMILES | FC(F)(F)c1ccccc1-c1ccc(CN2CCC[C@@H](c3ccccc3)C2)cc1 |
| Molecular Formula | C25F3N1 |
| Action | Agonist |
| Physicochemical Details | |
|---|---|
| Molar Refractivity | 112.419 |
| HBA | 0 |
| HBD | 0 |
| Rotatable Bonds | 5 |
| Heavy Atoms | 29 |
| LogP | 6.633 |
| Activity (Ki) in nM | 30.2 |
| 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 | 1.16028451 |
| Pharmacokinetic Properties (SwissADME) | |
|---|---|
| Number of aromatic heavy atoms | 18 |
| Fraction csp3 | 0.28 |
| Ilogp | 4.09 |
| Xlogp3 | 6.5 |
| Wlogp | 7.37 |
| Mlogp | 5.81 |
| Silicos-it log p | 6.62 |
| Consensus log p | 6.08 |
| Esol log s | -6.52 |
| Esol solubility (mg/ml) | 1.20E-04 |
| Esol solubility (mol/l) | 3.05E-07 |
| Esol class | Poorly sol |
| Ali log s | -6.36 |
| Ali solubility (mg/ml) | 1.71E-04 |
| Ali solubility (mol/l) | 4.32E-07 |
| Ali class | Poorly sol |
| Silicos-it logsw | -9.14 |
| Silicos-it solubility (mg/ml) | 2.86E-07 |
| Silicos-it solubility (mol/l) | 7.23E-10 |
| Silicos-it class | Poorly soluble |
| Pgp substrate | |
| Log kp (cm/s) | -4.1 |
| 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 | 3.12 |
| Pharmacokinetic Properties (ADMETLab) | |
|---|---|
| Logs | -5.365 |
| Logd | 4.574 |
| Logp | 6.033 |
| F (20%) | 0.993 |
| F (30%) | 0.927 |
| Mdck | 1.05E-05 |
| Ppb | 0.9799 |
| Vdss | 1.774 |
| Fu | 0.0098 |
| Cyp1a2-inh | 0.34 |
| Cyp1a2-sub | 0.818 |
| Cyp2c19-inh | 0.544 |
| Cyp2c19-sub | 0.112 |
| Cl | 10.688 |
| T12 | 0.009 |
| H-ht | 0.768 |
| Dili | 0.384 |
| Roa | 0.234 |
| Fdamdd | 0.939 |
| Skinsen | 0.069 |
| Ec | 0.004 |
| Ei | 0.023 |
| Respiratory | 0.903 |
| Bcf | 1.991 |
| Igc50 | 5.064 |
| Lc50 | 6.671 |
| Lc50dm | 6.934 |
| Nr-ar | 0.052 |
| Nr-ar-lbd | 0.036 |
| Nr-ahr | 0.066 |
| Nr-aromatase | 0.58 |
| Nr-er | 0.57 |
| Nr-er-lbd | 0.049 |
| Nr-ppar-gamma | 0.076 |
| Sr-are | 0.578 |
| Sr-atad5 | 0.01 |
| Sr-hse | 0.095 |
| Sr-mmp | 0.521 |
| Sr-p53 | 0.531 |
| Vol | 412.202 |
| Dense | 0.959 |
| Flex | 24 |
| Nstereo | 0.208 |
| Nongenotoxic carcinogenicity | 1 |
| Ld50 oral | 0 |
| Genotoxic carcinogenicity mutagenicity | 0 |
| Surechembl | 0 |
| Nonbiodegradable | 0 |
| Skin sensitization | 1 |
| Acute aquatic toxicity | 0 |
| Toxicophores | 2 |
| Qed | 0 |
| Synth | 0.472 |
| Fsp3 | 2.419 |
| Mce-18 | 0.28 |
| Natural product-likeness | 72.875 |
| Alarm nmr | -0.996 |
| Bms | 0 |
| Chelating | 0 |
| Pfizer | 0 |
| Gsk | Rejected |
| Goldentriangle | Rejected |