| General Information | |
|---|---|
| ZINC ID | ZINC000028822611 |
| Molecular Weight (Da) | 419 |
| SMILES | CSC(=S)N1CC2(CCCCC2)CS/C1=Nc1ccccc1C(F)(F)F |
| Molecular Formula | C18F3N2S3 |
| Action | Agonist |
| Physicochemical Details | |
|---|---|
| Molar Refractivity | 109.415 |
| HBA | 3 |
| HBD | 0 |
| Rotatable Bonds | 4 |
| Heavy Atoms | 26 |
| LogP | 7.175 |
| Activity (Ki) in nM | 1.096 |
| Polar Surface Area (PSA) | 98.29 |
| 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 | 1.00781381 |
| Pharmacokinetic Properties (SwissADME) | |
|---|---|
| Number of aromatic heavy atoms | 6 |
| Fraction csp3 | 0.56 |
| Ilogp | 3.51 |
| Xlogp3 | 6.72 |
| Wlogp | 7.11 |
| Mlogp | 4.78 |
| Silicos-it log p | 6.46 |
| Consensus log p | 5.72 |
| Esol log s | -6.58 |
| Esol solubility (mg/ml) | 0.000111 |
| Esol solubility (mol/l) | 0.00000026 |
| Esol class | Poorly sol |
| Ali log s | -8.59 |
| Ali solubility (mg/ml) | 0.00000108 |
| Ali solubility (mol/l) | 2.58E-09 |
| Ali class | Poorly sol |
| Silicos-it logsw | -5.8 |
| Silicos-it solubility (mg/ml) | 0.000656 |
| Silicos-it solubility (mol/l) | 0.00000157 |
| Silicos-it class | Moderately soluble |
| Pgp substrate | |
| Log kp (cm/s) | -4.08 |
| 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 | 2 |
| Leadlikeness number of violations | 2 |
| Synthetic accessibility | 4.32 |
| Pharmacokinetic Properties (ADMETLab) | |
|---|---|
| Logs | -5.772 |
| Logd | 4.66 |
| Logp | 5.365 |
| F (20%) | 0.001 |
| F (30%) | 0.001 |
| Mdck | 2.04E-05 |
| Ppb | 0.9881 |
| Vdss | 2.338 |
| Fu | 0.0109 |
| Cyp1a2-inh | 0.863 |
| Cyp1a2-sub | 0.622 |
| Cyp2c19-inh | 0.84 |
| Cyp2c19-sub | 0.738 |
| Cl | 5.494 |
| T12 | 0.014 |
| H-ht | 0.903 |
| Dili | 0.823 |
| Roa | 0.292 |
| Fdamdd | 0.757 |
| Skinsen | 0.192 |
| Ec | 0.009 |
| Ei | 0.245 |
| Respiratory | 0.965 |
| Bcf | 1.624 |
| Igc50 | 4.756 |
| Lc50 | 6.033 |
| Lc50dm | 6.203 |
| Nr-ar | 0.02 |
| Nr-ar-lbd | 0.096 |
| Nr-ahr | 0.916 |
| Nr-aromatase | 0.96 |
| Nr-er | 0.499 |
| Nr-er-lbd | 0.134 |
| Nr-ppar-gamma | 0.93 |
| Sr-are | 0.946 |
| Sr-atad5 | 0.055 |
| Sr-hse | 0.985 |
| Sr-mmp | 0.972 |
| Sr-p53 | 0.745 |
| Vol | 376.756 |
| Dense | 1.11 |
| Flex | 0.2 |
| Nstereo | 0 |
| Nongenotoxic carcinogenicity | 2 |
| Ld50 oral | 0 |
| Genotoxic carcinogenicity mutagenicity | 1 |
| Surechembl | 4 |
| Nonbiodegradable | 1 |
| Skin sensitization | 4 |
| Acute aquatic toxicity | 3 |
| Toxicophores | 4 |
| Qed | 0.494 |
| Synth | 3.652 |
| Fsp3 | 0.556 |
| Mce-18 | 71.429 |
| Natural product-likeness | -0.932 |
| Alarm nmr | 3 |
| Bms | 0 |
| Chelating | 0 |
| Pfizer | 3 |
| Gsk | Rejected |
| Goldentriangle | Accepted |