| General Information | |
|---|---|
| ZINC ID | ZINC000066259451 |
| Molecular Weight (Da) | 401 |
| SMILES | C[C@@H]1CN(Cc2ccccc2-c2nc(-c3cccc(C(F)(F)F)c3)c[nH]2)CCO1 |
| Molecular Formula | C22F3N3O1 |
| Action | Agonist |
| Physicochemical Details | |
|---|---|
| Molar Refractivity | 106.876 |
| HBA | 2 |
| HBD | 1 |
| Rotatable Bonds | 5 |
| Heavy Atoms | 29 |
| LogP | 4.2 |
| Activity (Ki) in nM | 512.861 |
| Polar Surface Area (PSA) | 41.15 |
| 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 | 0.97569364 |
| Pharmacokinetic Properties (SwissADME) | |
|---|---|
| Number of aromatic heavy atoms | 17 |
| Fraction csp3 | 0.32 |
| Ilogp | 3.26 |
| Xlogp3 | 4.16 |
| Wlogp | 5.6 |
| Mlogp | 3.25 |
| Silicos-it log p | 5.44 |
| Consensus log p | 4.34 |
| Esol log s | -5.05 |
| Esol solubility (mg/ml) | 3.55E-03 |
| Esol solubility (mol/l) | 8.84E-06 |
| Esol class | Moderately |
| Ali log s | -4.73 |
| Ali solubility (mg/ml) | 7.44E-03 |
| Ali solubility (mol/l) | 1.85E-05 |
| Ali class | Moderately |
| Silicos-it logsw | -7.82 |
| Silicos-it solubility (mg/ml) | 6.02E-06 |
| Silicos-it solubility (mol/l) | 1.50E-08 |
| Silicos-it class | Poorly soluble |
| Pgp substrate | |
| Log kp (cm/s) | -5.8 |
| Lipinski number of violations | 0 |
| 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 | 3.66 |
| Pharmacokinetic Properties (ADMETLab) | |
|---|---|
| Logs | -5.288 |
| Logd | 4.361 |
| Logp | 4.607 |
| F (20%) | 0.006 |
| F (30%) | 0.024 |
| Mdck | 1.49E-05 |
| Ppb | 0.9745 |
| Vdss | 2.042 |
| Fu | 0.0237 |
| Cyp1a2-inh | 0.942 |
| Cyp1a2-sub | 0.673 |
| Cyp2c19-inh | 0.907 |
| Cyp2c19-sub | 0.108 |
| Cl | 8.811 |
| T12 | 0.059 |
| H-ht | 0.937 |
| Dili | 0.87 |
| Roa | 0.129 |
| Fdamdd | 0.934 |
| Skinsen | 0.062 |
| Ec | 0.003 |
| Ei | 0.016 |
| Respiratory | 0.921 |
| Bcf | 2.173 |
| Igc50 | 4.401 |
| Lc50 | 5.987 |
| Lc50dm | 6.33 |
| Nr-ar | 0.009 |
| Nr-ar-lbd | 0.014 |
| Nr-ahr | 0.439 |
| Nr-aromatase | 0.941 |
| Nr-er | 0.435 |
| Nr-er-lbd | 0.02 |
| Nr-ppar-gamma | 0.01 |
| Sr-are | 0.651 |
| Sr-atad5 | 0.025 |
| Sr-hse | 0.254 |
| Sr-mmp | 0.344 |
| Sr-p53 | 0.564 |
| Vol | 393.734 |
| Dense | 1.019 |
| Flex | 23 |
| Nstereo | 0.217 |
| 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 | 0.67 |
| Fsp3 | 3.091 |
| Mce-18 | 0.318 |
| Natural product-likeness | 75.345 |
| Alarm nmr | -1.448 |
| Bms | 0 |
| Chelating | 0 |
| Pfizer | 0 |
| Gsk | Rejected |
| Goldentriangle | Rejected |