| General Information | |
|---|---|
| ZINC ID | ZINC000029124972 |
| Molecular Weight (Da) | 383 |
| SMILES | CC(C)(C)c1nn(CC2CC2)/c(=N/C(=O)c2cccc(C(F)(F)F)c2)s1 |
| Molecular Formula | C18F3N3O1S1 |
| Action | Agonist |
| Physicochemical Details | |
|---|---|
| Molar Refractivity | 98.011 |
| HBA | 2 |
| HBD | 0 |
| Rotatable Bonds | 5 |
| Heavy Atoms | 26 |
| LogP | 5.79 |
| Activity (Ki) in nM | 301.995 |
| Polar Surface Area (PSA) | 75.49 |
| 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 | 0.74911093 |
| Pharmacokinetic Properties (SwissADME) | |
|---|---|
| Number of aromatic heavy atoms | 11 |
| Fraction csp3 | 0.5 |
| Ilogp | 4.11 |
| Xlogp3 | 5.24 |
| Wlogp | 5.5 |
| Mlogp | 4.07 |
| Silicos-it log p | 5.92 |
| Consensus log p | 4.97 |
| Esol log s | -5.44 |
| Esol solubility (mg/ml) | 1.41E-03 |
| Esol solubility (mol/l) | 3.67E-06 |
| Esol class | Moderately |
| Ali log s | -6.57 |
| Ali solubility (mg/ml) | 1.02E-04 |
| Ali solubility (mol/l) | 2.67E-07 |
| Ali class | Poorly sol |
| Silicos-it logsw | -5.65 |
| Silicos-it solubility (mg/ml) | 8.56E-04 |
| Silicos-it solubility (mol/l) | 2.23E-06 |
| Silicos-it class | Moderately soluble |
| Pgp substrate | |
| Log kp (cm/s) | -4.92 |
| Lipinski number of violations | 0 |
| Ghose number of violations | 0 |
| Veber number of violations | 0 |
| Egan number of violations | 0 |
| Muegge number of violations | 1 |
| Bioavailability score | 0.55 |
| Pains number of alerts | 0 |
| Brenk number of alerts | 0 |
| Leadlikeness number of violations | 2 |
| Synthetic accessibility | 3.57 |
| Pharmacokinetic Properties (ADMETLab) | |
|---|---|
| Logs | -5.545 |
| Logd | 4.567 |
| Logp | 4.799 |
| F (20%) | 0.006 |
| F (30%) | 0.046 |
| Mdck | 1.36E-05 |
| Ppb | 0.9879 |
| Vdss | 3.331 |
| Fu | 0.0124 |
| Cyp1a2-inh | 0.438 |
| Cyp1a2-sub | 0.908 |
| Cyp2c19-inh | 0.914 |
| Cyp2c19-sub | 0.493 |
| Cl | 1.865 |
| T12 | 0.039 |
| H-ht | 0.247 |
| Dili | 0.883 |
| Roa | 0.133 |
| Fdamdd | 0.245 |
| Skinsen | 0.051 |
| Ec | 0.003 |
| Ei | 0.022 |
| Respiratory | 0.338 |
| Bcf | 1.266 |
| Igc50 | 3.442 |
| Lc50 | 4.959 |
| Lc50dm | 5.18 |
| Nr-ar | 0.014 |
| Nr-ar-lbd | 0.009 |
| Nr-ahr | 0.031 |
| Nr-aromatase | 0.84 |
| Nr-er | 0.621 |
| Nr-er-lbd | 0.033 |
| Nr-ppar-gamma | 0.857 |
| Sr-are | 0.757 |
| Sr-atad5 | 0.002 |
| Sr-hse | 0.049 |
| Sr-mmp | 0.894 |
| Sr-p53 | 0.057 |
| Vol | 356.888 |
| Dense | 1.074 |
| Flex | 16 |
| Nstereo | 0.375 |
| Nongenotoxic carcinogenicity | 0 |
| Ld50 oral | 0 |
| Genotoxic carcinogenicity mutagenicity | 0 |
| Surechembl | 0 |
| Nonbiodegradable | 0 |
| Skin sensitization | 3 |
| Acute aquatic toxicity | 0 |
| Toxicophores | 2 |
| Qed | 0 |
| Synth | 0.788 |
| Fsp3 | 2.731 |
| Mce-18 | 0.5 |
| Natural product-likeness | 48.889 |
| Alarm nmr | -1.907 |
| Bms | 3 |
| Chelating | 0 |
| Pfizer | 0 |
| Gsk | Rejected |
| Goldentriangle | Rejected |