| General Information | |
|---|---|
| ZINC ID | ZINC000095559344 |
| Molecular Weight (Da) | 442 |
| SMILES | O=C(Nc1sc2c(c1C(=O)NCC1CC1)CCOC2)c1c(F)cccc1C(F)(F)F |
| Molecular Formula | C20F4N2O3S1 |
| Action | Agonist |
| Physicochemical Details | |
|---|---|
| Molar Refractivity | 102.827 |
| HBA | 3 |
| HBD | 2 |
| Rotatable Bonds | 6 |
| Heavy Atoms | 30 |
| LogP | 3.724 |
| Activity (Ki) in nM | 812.831 |
| Polar Surface Area (PSA) | 95.67 |
| 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 | 0.85160219 |
| Pharmacokinetic Properties (SwissADME) | |
|---|---|
| Number of aromatic heavy atoms | 11 |
| Fraction csp3 | 0.4 |
| Ilogp | 3.22 |
| Xlogp3 | 4.05 |
| Wlogp | 5.54 |
| Mlogp | 3.11 |
| Silicos-it log p | 5.97 |
| Consensus log p | 4.38 |
| Esol log s | -4.88 |
| Esol solubility (mg/ml) | 0.00586 |
| Esol solubility (mol/l) | 0.0000132 |
| Esol class | Moderately |
| Ali log s | -5.76 |
| Ali solubility (mg/ml) | 0.000764 |
| Ali solubility (mol/l) | 0.00000173 |
| Ali class | Moderately |
| Silicos-it logsw | -6.81 |
| Silicos-it solubility (mg/ml) | 0.0000688 |
| Silicos-it solubility (mol/l) | 0.00000015 |
| Silicos-it class | Poorly 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 | 3 |
| Synthetic accessibility | 3.61 |
| Pharmacokinetic Properties (ADMETLab) | |
|---|---|
| Logs | -6.88 |
| Logd | 3.604 |
| Logp | 4.185 |
| F (20%) | 0.002 |
| F (30%) | 0.003 |
| Mdck | - |
| Ppb | 98.31% |
| Vdss | 1.069 |
| Fu | 0.66% |
| Cyp1a2-inh | 0.402 |
| Cyp1a2-sub | 0.541 |
| Cyp2c19-inh | 0.946 |
| Cyp2c19-sub | 0.365 |
| Cl | 2.777 |
| T12 | 0.012 |
| H-ht | 0.986 |
| Dili | 0.89 |
| Roa | 0.904 |
| Fdamdd | 0.874 |
| Skinsen | 0.101 |
| Ec | 0.003 |
| Ei | 0.012 |
| Respiratory | 0.602 |
| Bcf | 1.136 |
| Igc50 | 4.233 |
| Lc50 | 5.355 |
| Lc50dm | 6.759 |
| Nr-ar | 0.101 |
| Nr-ar-lbd | 0.129 |
| Nr-ahr | 0.936 |
| Nr-aromatase | 0.852 |
| Nr-er | 0.417 |
| Nr-er-lbd | 0.5 |
| Nr-ppar-gamma | 0.943 |
| Sr-are | 0.574 |
| Sr-atad5 | 0.007 |
| Sr-hse | 0.068 |
| Sr-mmp | 0.715 |
| Sr-p53 | 0.359 |
| Vol | 392.939 |
| Dense | 1.125 |
| Flex | 0.381 |
| Nstereo | 0 |
| Nongenotoxic carcinogenicity | 1 |
| Ld50 oral | 0 |
| Genotoxic carcinogenicity mutagenicity | 1 |
| Surechembl | 0 |
| Nonbiodegradable | 3 |
| Skin sensitization | 4 |
| Acute aquatic toxicity | - |
| Toxicophores | 1 |
| Qed | 0.676 |
| Synth | 2.69 |
| Fsp3 | 0.4 |
| Mce-18 | 60.714 |
| Natural product-likeness | -1.793 |
| Alarm nmr | 2 |
| Bms | 0 |
| Chelating | 0 |
| Pfizer | - |
| Gsk | Rejected |
| Goldentriangle | Accepted |