| General Information | |
|---|---|
| ZINC ID | ZINC000049679929 |
| Molecular Weight (Da) | 347 |
| SMILES | CCCCCCCC/C=CCCCCCCCCNS(N)(=O)=O |
| Molecular Formula | C18N2O2S1 |
| Action | Agonist |
| Physicochemical Details | |
|---|---|
| Molar Refractivity | 101.264 |
| HBA | 2 |
| HBD | 2 |
| Rotatable Bonds | 17 |
| Heavy Atoms | 23 |
| LogP | 5.583 |
| Activity (Ki) in nM | 1905.46 |
| Polar Surface Area (PSA) | 80.57 |
| 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 | 0.57768547 |
| Pharmacokinetic Properties (SwissADME) | |
|---|---|
| Number of aromatic heavy atoms | 0 |
| Fraction csp3 | 0.89 |
| Ilogp | 3.65 |
| Xlogp3 | 6.56 |
| Wlogp | 5.9 |
| Mlogp | 3.96 |
| Silicos-it log p | 4.37 |
| Consensus log p | 4.89 |
| Esol log s | -5 |
| Esol solubility (mg/ml) | 0.00347 |
| Esol solubility (mol/l) | 0.00001 |
| Esol class | Moderately |
| Ali log s | -8.05 |
| Ali solubility (mg/ml) | 0.00000309 |
| Ali solubility (mol/l) | 8.90E-09 |
| Ali class | Poorly sol |
| Silicos-it logsw | -6.01 |
| Silicos-it solubility (mg/ml) | 0.000339 |
| Silicos-it solubility (mol/l) | 0.00000097 |
| Silicos-it class | Poorly soluble |
| Pgp substrate | |
| Log kp (cm/s) | -3.76 |
| Lipinski number of violations | 0 |
| Ghose number of violations | 1 |
| Veber number of violations | 1 |
| Egan number of violations | 1 |
| Muegge number of violations | 2 |
| Bioavailability score | 0.55 |
| Pains number of alerts | 0 |
| Brenk number of alerts | 1 |
| Leadlikeness number of violations | 2 |
| Synthetic accessibility | 3.85 |
| Pharmacokinetic Properties (ADMETLab) | |
|---|---|
| Logs | -3.451 |
| Logd | 4.335 |
| Logp | 5.424 |
| F (20%) | 0.974 |
| F (30%) | 0.992 |
| Mdck | - |
| Ppb | 97.11% |
| Vdss | 1.271 |
| Fu | 1.63% |
| Cyp1a2-inh | 0.346 |
| Cyp1a2-sub | 0.356 |
| Cyp2c19-inh | 0.531 |
| Cyp2c19-sub | 0.442 |
| Cl | 3.852 |
| T12 | 0.491 |
| H-ht | 0.831 |
| Dili | 0.985 |
| Roa | 0.045 |
| Fdamdd | 0.294 |
| Skinsen | 0.228 |
| Ec | 0.003 |
| Ei | 0.599 |
| Respiratory | 0.838 |
| Bcf | 1.994 |
| Igc50 | 5.503 |
| Lc50 | 5.343 |
| Lc50dm | 4.675 |
| Nr-ar | 0.004 |
| Nr-ar-lbd | 0.002 |
| Nr-ahr | 0.03 |
| Nr-aromatase | 0.264 |
| Nr-er | 0.126 |
| Nr-er-lbd | 0.003 |
| Nr-ppar-gamma | 0.865 |
| Sr-are | 0.373 |
| Sr-atad5 | 0.003 |
| Sr-hse | 0.677 |
| Sr-mmp | 0.85 |
| Sr-p53 | 0.136 |
| Vol | 375.331 |
| Dense | 0.923 |
| Flex | 5.667 |
| Nstereo | 0 |
| Nongenotoxic carcinogenicity | 0 |
| Ld50 oral | 0 |
| Genotoxic carcinogenicity mutagenicity | 0 |
| Surechembl | 0 |
| Nonbiodegradable | 0 |
| Skin sensitization | 0 |
| Acute aquatic toxicity | - |
| Toxicophores | 0 |
| Qed | 0.293 |
| Synth | 2.342 |
| Fsp3 | 0.889 |
| Mce-18 | 0 |
| Natural product-likeness | 0.072 |
| Alarm nmr | 1 |
| Bms | 0 |
| Chelating | 0 |
| Pfizer | - |
| Gsk | Rejected |
| Goldentriangle | Accepted |