| General Information | |
|---|---|
| ZINC ID | ZINC000028954360 |
| Molecular Weight (Da) | 414 |
| SMILES | Cc1c(C(C)(C)C)s/c(=NC(=O)c2cc(C(F)(F)F)ccc2F)n1CC1CC1 |
| Molecular Formula | C20F4N2O1S1 |
| Action | Agonist |
| Physicochemical Details | |
|---|---|
| Molar Refractivity | 100.716 |
| HBA | 1 |
| HBD | 0 |
| Rotatable Bonds | 5 |
| Heavy Atoms | 28 |
| LogP | 6.929 |
| Activity (Ki) in nM | 1.514 |
| 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 | 0 |
| Glucocorticoid receptor binding | + |
| Thyroid receptor binding | + |
| Androgen receptor binding | + |
| Plasma protein binding | 0.63864123 |
| Pharmacokinetic Properties (SwissADME) | |
|---|---|
| Number of aromatic heavy atoms | 11 |
| Fraction csp3 | 0.5 |
| Ilogp | 4.11 |
| Xlogp3 | 5.95 |
| Wlogp | 6.97 |
| Mlogp | 4.53 |
| Silicos-it log p | 7.45 |
| Consensus log p | 5.8 |
| Esol log s | -6.05 |
| Esol solubility (mg/ml) | 0.000367 |
| Esol solubility (mol/l) | 0.00000088 |
| Esol class | Poorly sol |
| Ali log s | -7.04 |
| Ali solubility (mg/ml) | 0.0000378 |
| Ali solubility (mol/l) | 9.12E-08 |
| Ali class | Poorly sol |
| Silicos-it logsw | -6.66 |
| Silicos-it solubility (mg/ml) | 0.00009 |
| Silicos-it solubility (mol/l) | 0.00000021 |
| Silicos-it class | Poorly soluble |
| Pgp substrate | |
| Log kp (cm/s) | -4.6 |
| Lipinski number of violations | 1 |
| 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 | 3.75 |
| Pharmacokinetic Properties (ADMETLab) | |
|---|---|
| Logs | -6.649 |
| Logd | 4.487 |
| Logp | 5.597 |
| F (20%) | 0.112 |
| F (30%) | 0.424 |
| Mdck | 9.76E-06 |
| Ppb | 1.0025 |
| Vdss | 2.488 |
| Fu | 0.0139 |
| Cyp1a2-inh | 0.361 |
| Cyp1a2-sub | 0.921 |
| Cyp2c19-inh | 0.9 |
| Cyp2c19-sub | 0.485 |
| Cl | 2.305 |
| T12 | 0.012 |
| H-ht | 0.764 |
| Dili | 0.349 |
| Roa | 0.09 |
| Fdamdd | 0.819 |
| Skinsen | 0.027 |
| Ec | 0.003 |
| Ei | 0.014 |
| Respiratory | 0.419 |
| Bcf | 2.485 |
| Igc50 | 4.126 |
| Lc50 | 6.101 |
| Lc50dm | 6.615 |
| Nr-ar | 0.014 |
| Nr-ar-lbd | 0.007 |
| Nr-ahr | 0.196 |
| Nr-aromatase | 0.915 |
| Nr-er | 0.473 |
| Nr-er-lbd | 0.096 |
| Nr-ppar-gamma | 0.832 |
| Sr-are | 0.676 |
| Sr-atad5 | 0.001 |
| Sr-hse | 0.049 |
| Sr-mmp | 0.881 |
| Sr-p53 | 0.183 |
| Vol | 386.551 |
| Dense | 1.071 |
| Flex | 0.375 |
| Nstereo | 0 |
| Nongenotoxic carcinogenicity | 1 |
| Ld50 oral | 0 |
| Genotoxic carcinogenicity mutagenicity | 0 |
| Surechembl | 0 |
| Nonbiodegradable | 4 |
| Skin sensitization | 0 |
| Acute aquatic toxicity | 3 |
| Toxicophores | 1 |
| Qed | 0.614 |
| Synth | 2.808 |
| Fsp3 | 0.5 |
| Mce-18 | 52.8 |
| Natural product-likeness | -1.729 |
| Alarm nmr | 3 |
| Bms | 0 |
| Chelating | 0 |
| Pfizer | 3 |
| Gsk | Rejected |
| Goldentriangle | Accepted |