| General Information | |
|---|---|
| ZINC ID | ZINC000071296328 |
| Molecular Weight (Da) | 403 |
| SMILES | O=C(c1ccccc1)N1CC[C@](O)(c2cccc(C(F)(F)F)c2)[C@H]2CCCC[C@@H]21 |
| Molecular Formula | C23F3N1O2 |
| Action | Agonist |
| Physicochemical Details | |
|---|---|
| Molar Refractivity | 104.79 |
| HBA | 2 |
| HBD | 1 |
| Rotatable Bonds | 3 |
| Heavy Atoms | 29 |
| LogP | 4.493 |
| Activity (Ki) in nM | 812.831 |
| Polar Surface Area (PSA) | 40.54 |
| 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 | 0.81628632 |
| Pharmacokinetic Properties (SwissADME) | |
|---|---|
| Number of aromatic heavy atoms | 12 |
| Fraction csp3 | 0.43 |
| Ilogp | 3.19 |
| Xlogp3 | 4.77 |
| Wlogp | 5.66 |
| Mlogp | 4.42 |
| Silicos-it log p | 4.62 |
| Consensus log p | 4.53 |
| Esol log s | -5.39 |
| Esol solubility (mg/ml) | 1.65E-03 |
| Esol solubility (mol/l) | 4.09E-06 |
| Esol class | Moderately |
| Ali log s | -5.35 |
| Ali solubility (mg/ml) | 1.79E-03 |
| Ali solubility (mol/l) | 4.44E-06 |
| Ali class | Moderately |
| Silicos-it logsw | -6.45 |
| Silicos-it solubility (mg/ml) | 1.42E-04 |
| Silicos-it solubility (mol/l) | 3.52E-07 |
| Silicos-it class | Poorly soluble |
| Pgp substrate | |
| Log kp (cm/s) | -5.37 |
| Lipinski number of violations | 1 |
| Ghose number of violations | 1 |
| Veber number of violations | 0 |
| Egan number of violations | 0 |
| Muegge number of violations | 0 |
| Bioavailability score | 0.55 |
| Pains number of alerts | 0 |
| Brenk number of alerts | 0 |
| Leadlikeness number of violations | 2 |
| Synthetic accessibility | 3.52 |
| Pharmacokinetic Properties (ADMETLab) | |
|---|---|
| Logs | -5.349 |
| Logd | 4.078 |
| Logp | 4.256 |
| F (20%) | 0.024 |
| F (30%) | 0.017 |
| Mdck | 1.01E-05 |
| Ppb | 0.9662 |
| Vdss | 1.307 |
| Fu | 0.0146 |
| Cyp1a2-inh | 0.291 |
| Cyp1a2-sub | 0.547 |
| Cyp2c19-inh | 0.883 |
| Cyp2c19-sub | 0.209 |
| Cl | 2.625 |
| T12 | 0.033 |
| H-ht | 0.744 |
| Dili | 0.365 |
| Roa | 0.047 |
| Fdamdd | 0.588 |
| Skinsen | 0.213 |
| Ec | 0.004 |
| Ei | 0.094 |
| Respiratory | 0.911 |
| Bcf | 1.223 |
| Igc50 | 4.466 |
| Lc50 | 5.166 |
| Lc50dm | 4.654 |
| Nr-ar | 0.437 |
| Nr-ar-lbd | 0.121 |
| Nr-ahr | 0.07 |
| Nr-aromatase | 0.605 |
| Nr-er | 0.529 |
| Nr-er-lbd | 0.015 |
| Nr-ppar-gamma | 0.006 |
| Sr-are | 0.473 |
| Sr-atad5 | 0.009 |
| Sr-hse | 0.022 |
| Sr-mmp | 0.563 |
| Sr-p53 | 0.231 |
| Vol | 400.463 |
| Dense | 1.007 |
| Flex | 24 |
| Nstereo | 0.167 |
| Nongenotoxic carcinogenicity | 3 |
| Ld50 oral | 0 |
| Genotoxic carcinogenicity mutagenicity | 0 |
| Surechembl | 0 |
| Nonbiodegradable | 0 |
| Skin sensitization | 1 |
| Acute aquatic toxicity | 0 |
| Toxicophores | 2 |
| Qed | 0 |
| Synth | 0.767 |
| Fsp3 | 3.258 |
| Mce-18 | 0.435 |
| Natural product-likeness | 88.636 |
| Alarm nmr | -0.445 |
| Bms | 0 |
| Chelating | 0 |
| Pfizer | 0 |
| Gsk | Rejected |
| Goldentriangle | Rejected |