| General Information | |
|---|---|
| ZINC ID | ZINC000014175997 |
| Molecular Weight (Da) | 357 |
| SMILES | CCCCC/C=CC/C=CC/C=CC/C=CCCCCS(=O)(=O)F |
| Molecular Formula | C20F1O2S1 |
| Action | Antagonist |
| Physicochemical Details | |
|---|---|
| Molar Refractivity | 107.795 |
| HBA | 2 |
| HBD | 0 |
| Rotatable Bonds | 15 |
| Heavy Atoms | 24 |
| LogP | 6.725 |
| Activity (Ki) in nM | 301.995 |
| Polar Surface Area (PSA) | 42.52 |
| 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 | 0.92768549 |
| Pharmacokinetic Properties (SwissADME) | |
|---|---|
| Number of aromatic heavy atoms | 0 |
| Fraction csp3 | 0.6 |
| Ilogp | 3.67 |
| Xlogp3 | 3.34 |
| Wlogp | 7.93 |
| Mlogp | 1.72 |
| Silicos-it log p | 3.98 |
| Consensus log p | 3.26 |
| Esol log s | -4.41 |
| Esol solubility (mg/ml) | 0.0145 |
| Esol solubility (mol/l) | 0.0000388 |
| Esol class | Moderately |
| Ali log s | -4.02 |
| Ali solubility (mg/ml) | 0.036 |
| Ali solubility (mol/l) | 0.0000962 |
| Ali class | Moderately |
| Silicos-it logsw | -6.75 |
| Silicos-it solubility (mg/ml) | 0.0000664 |
| Silicos-it solubility (mol/l) | 0.00000017 |
| Silicos-it class | Poorly soluble |
| Pgp substrate | |
| Log kp (cm/s) | -6.21 |
| 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 | 1 |
| Synthetic accessibility | 3.08 |
| Pharmacokinetic Properties (ADMETLab) | |
|---|---|
| Logs | -2.817 |
| Logd | 3.466 |
| Logp | 3.203 |
| F (20%) | 1 |
| F (30%) | 1 |
| Mdck | - |
| Ppb | 99.18% |
| Vdss | 2.153 |
| Fu | 1.35% |
| Cyp1a2-inh | 0.245 |
| Cyp1a2-sub | 0.891 |
| Cyp2c19-inh | 0.426 |
| Cyp2c19-sub | 0.623 |
| Cl | 3.618 |
| T12 | 0.911 |
| H-ht | 0.547 |
| Dili | 0.031 |
| Roa | 0.004 |
| Fdamdd | 0.277 |
| Skinsen | 0.965 |
| Ec | 0.467 |
| Ei | 0.682 |
| Respiratory | 0.901 |
| Bcf | 1.474 |
| Igc50 | 5.197 |
| Lc50 | 2.989 |
| Lc50dm | 4.591 |
| Nr-ar | 0.001 |
| Nr-ar-lbd | 0.008 |
| Nr-ahr | 0.002 |
| Nr-aromatase | 0.633 |
| Nr-er | 0.148 |
| Nr-er-lbd | 0.137 |
| Nr-ppar-gamma | 0.747 |
| Sr-are | 0.91 |
| Sr-atad5 | 0.08 |
| Sr-hse | 0.96 |
| Sr-mmp | 0.478 |
| Sr-p53 | 0.593 |
| Vol | 386.087 |
| Dense | 0.923 |
| Flex | 2.5 |
| Nstereo | 0 |
| Nongenotoxic carcinogenicity | 0 |
| Ld50 oral | 0 |
| Genotoxic carcinogenicity mutagenicity | 0 |
| Surechembl | 4 |
| Nonbiodegradable | 0 |
| Skin sensitization | 1 |
| Acute aquatic toxicity | - |
| Toxicophores | 1 |
| Qed | 0.192 |
| Synth | 3.077 |
| Fsp3 | 0.6 |
| Mce-18 | 0 |
| Natural product-likeness | 0.722 |
| Alarm nmr | 1 |
| Bms | 2 |
| Chelating | 0 |
| Pfizer | - |
| Gsk | Accepted |
| Goldentriangle | Accepted |