| General Information | |
|---|---|
| ZINC ID | ZINC000040420967 |
| Molecular Weight (Da) | 435 |
| SMILES | O=C(NCC1CCOCC1)c1cnc(Nc2cccc(OC(F)(F)F)c2)cc1C1CC1 |
| Molecular Formula | C22F3N3O3 |
| Action | Agonist |
| Physicochemical Details | |
|---|---|
| Molar Refractivity | 109.433 |
| HBA | 4 |
| HBD | 2 |
| Rotatable Bonds | 8 |
| Heavy Atoms | 31 |
| LogP | 5.341 |
| Activity (Ki) in nM | 251.189 |
| Polar Surface Area (PSA) | 72.48 |
| 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 | 0.85970932 |
| Pharmacokinetic Properties (SwissADME) | |
|---|---|
| Number of aromatic heavy atoms | 12 |
| Fraction csp3 | 0.45 |
| Ilogp | 3.3 |
| Xlogp3 | 4.69 |
| Wlogp | 5.96 |
| Mlogp | 2.66 |
| Silicos-it log p | 4.25 |
| Consensus log p | 4.17 |
| Esol log s | -5.19 |
| Esol solubility (mg/ml) | 2.83E-03 |
| Esol solubility (mol/l) | 6.50E-06 |
| Esol class | Moderately |
| Ali log s | -5.94 |
| Ali solubility (mg/ml) | 5.00E-04 |
| Ali solubility (mol/l) | 1.15E-06 |
| Ali class | Moderately |
| Silicos-it logsw | -7.01 |
| Silicos-it solubility (mg/ml) | 4.23E-05 |
| Silicos-it solubility (mol/l) | 9.71E-08 |
| Silicos-it class | Poorly soluble |
| Pgp substrate | |
| Log kp (cm/s) | -5.63 |
| Lipinski number of violations | 0 |
| Ghose number of violations | 1 |
| Veber number of violations | 0 |
| Egan number of violations | 1 |
| Muegge number of violations | 0 |
| Bioavailability score | 0.55 |
| Pains number of alerts | 0 |
| Brenk number of alerts | 0 |
| Leadlikeness number of violations | 3 |
| Synthetic accessibility | 3.26 |
| Pharmacokinetic Properties (ADMETLab) | |
|---|---|
| Logs | -5.138 |
| Logd | 4.011 |
| Logp | 4.859 |
| F (20%) | 0.004 |
| F (30%) | 0.004 |
| Mdck | 2.15E-05 |
| Ppb | 0.9838 |
| Vdss | 2.442 |
| Fu | 0.0126 |
| Cyp1a2-inh | 0.41 |
| Cyp1a2-sub | 0.665 |
| Cyp2c19-inh | 0.953 |
| Cyp2c19-sub | 0.086 |
| Cl | 4.618 |
| T12 | 0.112 |
| H-ht | 0.989 |
| Dili | 0.558 |
| Roa | 0.95 |
| Fdamdd | 0.925 |
| Skinsen | 0.085 |
| Ec | 0.003 |
| Ei | 0.01 |
| Respiratory | 0.811 |
| Bcf | 1.763 |
| Igc50 | 4.303 |
| Lc50 | 5.183 |
| Lc50dm | 6.51 |
| Nr-ar | 0.001 |
| Nr-ar-lbd | 0.003 |
| Nr-ahr | 0.934 |
| Nr-aromatase | 0.97 |
| Nr-er | 0.182 |
| Nr-er-lbd | 0.008 |
| Nr-ppar-gamma | 0.018 |
| Sr-are | 0.32 |
| Sr-atad5 | 0.02 |
| Sr-hse | 0.839 |
| Sr-mmp | 0.629 |
| Sr-p53 | 0.733 |
| Vol | 413.951 |
| Dense | 1.051 |
| Flex | 23 |
| Nstereo | 0.348 |
| Nongenotoxic carcinogenicity | 0 |
| Ld50 oral | 0 |
| Genotoxic carcinogenicity mutagenicity | 0 |
| Surechembl | 0 |
| Nonbiodegradable | 0 |
| Skin sensitization | 3 |
| Acute aquatic toxicity | 0 |
| Toxicophores | 2 |
| Qed | 1 |
| Synth | 0.715 |
| Fsp3 | 3.079 |
| Mce-18 | 0.455 |
| Natural product-likeness | 57.5 |
| Alarm nmr | -0.987 |
| Bms | 2 |
| Chelating | 0 |
| Pfizer | 0 |
| Gsk | Accepted |
| Goldentriangle | Rejected |