| General Information | |
|---|---|
| ZINC ID | ZINC000147622833 |
| Molecular Weight (Da) | 381 |
| SMILES | CC(C)(C)c1cc(NC(=O)[C@H]2CCCN2c2ccc(C(F)(F)F)cc2)no1 |
| Molecular Formula | C19F3N3O2 |
| Action | Agonist |
| Physicochemical Details | |
|---|---|
| Molar Refractivity | 94.091 |
| HBA | 3 |
| HBD | 1 |
| Rotatable Bonds | 5 |
| Heavy Atoms | 27 |
| LogP | 4.81 |
| Activity (Ki) in nM | 100 |
| Polar Surface Area (PSA) | 58.37 |
| 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 | 0.75549531 |
| Pharmacokinetic Properties (SwissADME) | |
|---|---|
| Number of aromatic heavy atoms | 11 |
| Fraction csp3 | 0.47 |
| Ilogp | 3.28 |
| Xlogp3 | 4.84 |
| Wlogp | 5.18 |
| Mlogp | 3 |
| Silicos-it log p | 3.74 |
| Consensus log p | 4.01 |
| Esol log s | -5.16 |
| Esol solubility (mg/ml) | 2.64E-03 |
| Esol solubility (mol/l) | 6.93E-06 |
| Esol class | Moderately |
| Ali log s | -5.8 |
| Ali solubility (mg/ml) | 6.05E-04 |
| Ali solubility (mol/l) | 1.59E-06 |
| Ali class | Moderately |
| Silicos-it logsw | -6 |
| Silicos-it solubility (mg/ml) | 3.77E-04 |
| Silicos-it solubility (mol/l) | 9.89E-07 |
| Silicos-it class | Poorly soluble |
| Pgp substrate | |
| Log kp (cm/s) | -5.19 |
| Lipinski number of violations | 0 |
| Ghose number of violations | 0 |
| 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 | 3.61 |
| Pharmacokinetic Properties (ADMETLab) | |
|---|---|
| Logs | -5.086 |
| Logd | 4.202 |
| Logp | 4.307 |
| F (20%) | 0.002 |
| F (30%) | 0.011 |
| Mdck | 1.06E-05 |
| Ppb | 0.9866 |
| Vdss | 0.936 |
| Fu | 0.013 |
| Cyp1a2-inh | 0.792 |
| Cyp1a2-sub | 0.943 |
| Cyp2c19-inh | 0.883 |
| Cyp2c19-sub | 0.549 |
| Cl | 2.499 |
| T12 | 0.127 |
| H-ht | 0.995 |
| Dili | 0.966 |
| Roa | 0.759 |
| Fdamdd | 0.845 |
| Skinsen | 0.048 |
| Ec | 0.004 |
| Ei | 0.027 |
| Respiratory | 0.973 |
| Bcf | 1.541 |
| Igc50 | 4.193 |
| Lc50 | 5.912 |
| Lc50dm | 6.196 |
| Nr-ar | 0.181 |
| Nr-ar-lbd | 0.005 |
| Nr-ahr | 0.583 |
| Nr-aromatase | 0.863 |
| Nr-er | 0.533 |
| Nr-er-lbd | 0.061 |
| Nr-ppar-gamma | 0.208 |
| Sr-are | 0.758 |
| Sr-atad5 | 0.006 |
| Sr-hse | 0.145 |
| Sr-mmp | 0.816 |
| Sr-p53 | 0.662 |
| Vol | 364.465 |
| Dense | 1.046 |
| Flex | 18 |
| Nstereo | 0.278 |
| Nongenotoxic carcinogenicity | 1 |
| Ld50 oral | 0 |
| Genotoxic carcinogenicity mutagenicity | 0 |
| Surechembl | 1 |
| Nonbiodegradable | 0 |
| Skin sensitization | 3 |
| Acute aquatic toxicity | 0 |
| Toxicophores | 2 |
| Qed | 1 |
| Synth | 0.855 |
| Fsp3 | 3.654 |
| Mce-18 | 0.474 |
| Natural product-likeness | 72.286 |
| Alarm nmr | -0.993 |
| Bms | 3 |
| Chelating | 0 |
| Pfizer | 0 |
| Gsk | Rejected |
| Goldentriangle | Rejected |