| General Information | |
|---|---|
| ZINC ID | ZINC000028954342 |
| Molecular Weight (Da) | 370 |
| SMILES | CCn1c(C)c(C(C)(C)C)s/c1=NC(=O)c1cccc(C(F)(F)F)c1 |
| Molecular Formula | C18F3N2O1S1 |
| Action | Agonist |
| Physicochemical Details | |
|---|---|
| Molar Refractivity | 93.306 |
| HBA | 1 |
| HBD | 0 |
| Rotatable Bonds | 4 |
| Heavy Atoms | 25 |
| LogP | 6.252 |
| Activity (Ki) in nM | 74.131 |
| Polar Surface Area (PSA) | 62.6 |
| 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 | 0.94224381 |
| Pharmacokinetic Properties (SwissADME) | |
|---|---|
| Number of aromatic heavy atoms | 11 |
| Fraction csp3 | 0.44 |
| Ilogp | 3.66 |
| Xlogp3 | 5.47 |
| Wlogp | 6.09 |
| Mlogp | 4.11 |
| Silicos-it log p | 6.53 |
| Consensus log p | 5.17 |
| Esol log s | -5.58 |
| Esol solubility (mg/ml) | 9.78E-04 |
| Esol solubility (mol/l) | 2.64E-06 |
| Esol class | Moderately |
| Ali log s | -6.54 |
| Ali solubility (mg/ml) | 1.06E-04 |
| Ali solubility (mol/l) | 2.87E-07 |
| Ali class | Poorly sol |
| Silicos-it logsw | -6.21 |
| Silicos-it solubility (mg/ml) | 2.29E-04 |
| Silicos-it solubility (mol/l) | 6.19E-07 |
| Silicos-it class | Poorly soluble |
| Pgp substrate | |
| Log kp (cm/s) | -4.68 |
| Lipinski number of violations | 0 |
| Ghose number of violations | 1 |
| Veber number of violations | 0 |
| Egan number of violations | 1 |
| 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 | 3.58 |
| Pharmacokinetic Properties (ADMETLab) | |
|---|---|
| Logs | -5.756 |
| Logd | 4.451 |
| Logp | 5.017 |
| F (20%) | 0.104 |
| F (30%) | 0.565 |
| Mdck | 9.07E-06 |
| Ppb | 0.9918 |
| Vdss | 2.955 |
| Fu | 0.0201 |
| Cyp1a2-inh | 0.88 |
| Cyp1a2-sub | 0.935 |
| Cyp2c19-inh | 0.946 |
| Cyp2c19-sub | 0.394 |
| Cl | 2.852 |
| T12 | 0.058 |
| H-ht | 0.198 |
| Dili | 0.476 |
| Roa | 0.062 |
| Fdamdd | 0.495 |
| Skinsen | 0.039 |
| Ec | 0.003 |
| Ei | 0.02 |
| Respiratory | 0.597 |
| Bcf | 1.866 |
| Igc50 | 3.742 |
| Lc50 | 5.605 |
| Lc50dm | 5.896 |
| Nr-ar | 0.022 |
| Nr-ar-lbd | 0.006 |
| Nr-ahr | 0.206 |
| Nr-aromatase | 0.91 |
| Nr-er | 0.435 |
| Nr-er-lbd | 0.072 |
| Nr-ppar-gamma | 0.344 |
| Sr-are | 0.519 |
| Sr-atad5 | 0.002 |
| Sr-hse | 0.041 |
| Sr-mmp | 0.869 |
| Sr-p53 | 0.031 |
| Vol | 354.448 |
| Dense | 1.044 |
| Flex | 13 |
| Nstereo | 0.385 |
| 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 | 0.738 |
| Fsp3 | 2.614 |
| Mce-18 | 0.444 |
| Natural product-likeness | 19 |
| Alarm nmr | -1.757 |
| Bms | 3 |
| Chelating | 0 |
| Pfizer | 0 |
| Gsk | Rejected |
| Goldentriangle | Rejected |