| General Information | |
|---|---|
| ZINC ID | ZINC000169311176 |
| Molecular Weight (Da) | 443 |
| SMILES | Cc1sc(NC(=O)N2CCCN(C(=O)C3CCC(F)(F)CC3)CC2)nc1C(C)(C)C |
| Molecular Formula | C21F2N4O2S1 |
| Action | Agonist |
| Physicochemical Details | |
|---|---|
| Molar Refractivity | 115.659 |
| HBA | 3 |
| HBD | 1 |
| Rotatable Bonds | 3 |
| Heavy Atoms | 30 |
| LogP | 3.729 |
| Activity (Ki) in nM | 0.708 |
| Polar Surface Area (PSA) | 93.78 |
| 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 | 0.83633601 |
| Pharmacokinetic Properties (SwissADME) | |
|---|---|
| Number of aromatic heavy atoms | 5 |
| Fraction csp3 | 0.76 |
| Ilogp | 3.56 |
| Xlogp3 | 4.05 |
| Wlogp | 4.53 |
| Mlogp | 2.55 |
| Silicos-it log p | 4.26 |
| Consensus log p | 3.79 |
| Esol log s | -4.86 |
| Esol solubility (mg/ml) | 6.07E-03 |
| Esol solubility (mol/l) | 1.37E-05 |
| Esol class | Moderately |
| Ali log s | -5.72 |
| Ali solubility (mg/ml) | 8.37E-04 |
| Ali solubility (mol/l) | 1.89E-06 |
| Ali class | Moderately |
| Silicos-it logsw | -4.77 |
| Silicos-it solubility (mg/ml) | 7.55E-03 |
| Silicos-it solubility (mol/l) | 1.71E-05 |
| Silicos-it class | Moderately soluble |
| Pgp substrate | |
| Log kp (cm/s) | -6.12 |
| 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 | 4.06 |
| Pharmacokinetic Properties (ADMETLab) | |
|---|---|
| Logs | -5.035 |
| Logd | 3.792 |
| Logp | 4.077 |
| F (20%) | 0.965 |
| F (30%) | 0.937 |
| Mdck | 1.04E-05 |
| Ppb | 0.8845 |
| Vdss | 0.963 |
| Fu | 0.0998 |
| Cyp1a2-inh | 0.106 |
| Cyp1a2-sub | 0.921 |
| Cyp2c19-inh | 0.869 |
| Cyp2c19-sub | 0.81 |
| Cl | 4.692 |
| T12 | 0.124 |
| H-ht | 0.968 |
| Dili | 0.939 |
| Roa | 0.706 |
| Fdamdd | 0.271 |
| Skinsen | 0.839 |
| Ec | 0.004 |
| Ei | 0.013 |
| Respiratory | 0.859 |
| Bcf | 0.609 |
| Igc50 | 2.404 |
| Lc50 | 3.927 |
| Lc50dm | 4.989 |
| Nr-ar | 0.691 |
| Nr-ar-lbd | 0.003 |
| Nr-ahr | 0.179 |
| Nr-aromatase | 0.52 |
| Nr-er | 0.2 |
| Nr-er-lbd | 0.015 |
| Nr-ppar-gamma | 0.074 |
| Sr-are | 0.67 |
| Sr-atad5 | 0.002 |
| Sr-hse | 0.165 |
| Sr-mmp | 0.43 |
| Sr-p53 | 0.015 |
| Vol | 427.769 |
| Dense | 1.034 |
| Flex | 21 |
| Nstereo | 0.238 |
| Nongenotoxic carcinogenicity | 0 |
| Ld50 oral | 1 |
| Genotoxic carcinogenicity mutagenicity | 0 |
| Surechembl | 0 |
| Nonbiodegradable | 0 |
| Skin sensitization | 2 |
| Acute aquatic toxicity | 0 |
| Toxicophores | 1 |
| Qed | 1 |
| Synth | 0.713 |
| Fsp3 | 3.324 |
| Mce-18 | 0.762 |
| Natural product-likeness | 59.676 |
| Alarm nmr | -0.928 |
| Bms | 3 |
| Chelating | 0 |
| Pfizer | 0 |
| Gsk | Rejected |
| Goldentriangle | Rejected |