| General Information | |
|---|---|
| ZINC ID | ZINC000028948351 |
| Molecular Weight (Da) | 339 |
| SMILES | CCc1ccccc1/N=C1SCC(C)(C)CN1C(=S)SC |
| Molecular Formula | C16N2S3 |
| Action | Agonist |
| Physicochemical Details | |
|---|---|
| Molar Refractivity | 101.083 |
| HBA | 3 |
| HBD | 0 |
| Rotatable Bonds | 4 |
| Heavy Atoms | 21 |
| LogP | 6.178 |
| Activity (Ki) in nM | 53.703 |
| 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 | |
| Glucocorticoid receptor binding | + |
| Thyroid receptor binding | + |
| Androgen receptor binding | - |
| Plasma protein binding | 0.8616364 |
| Pharmacokinetic Properties (SwissADME) | |
|---|---|
| Number of aromatic heavy atoms | 6 |
| Fraction csp3 | 0.5 |
| Ilogp | 3.46 |
| Xlogp3 | 5.59 |
| Wlogp | 4.58 |
| Mlogp | 3.69 |
| Silicos-it log p | 5.67 |
| Consensus log p | 4.6 |
| Esol log s | -5.41 |
| Esol solubility (mg/ml) | 1.32E-03 |
| Esol solubility (mol/l) | 3.91E-06 |
| Esol class | Moderately |
| Ali log s | -7.42 |
| Ali solubility (mg/ml) | 1.30E-05 |
| Ali solubility (mol/l) | 3.84E-08 |
| Ali class | Poorly sol |
| Silicos-it logsw | -5.16 |
| Silicos-it solubility (mg/ml) | 2.34E-03 |
| Silicos-it solubility (mol/l) | 6.92E-06 |
| Silicos-it class | Moderately soluble |
| Pgp substrate | |
| Log kp (cm/s) | -4.4 |
| Lipinski number of violations | 0 |
| Ghose number of violations | 0 |
| Veber number of violations | 0 |
| Egan number of violations | 0 |
| Muegge number of violations | 1 |
| Bioavailability score | 0.55 |
| Pains number of alerts | 0 |
| Brenk number of alerts | 2 |
| Leadlikeness number of violations | 1 |
| Synthetic accessibility | 3.7 |
| Pharmacokinetic Properties (ADMETLab) | |
|---|---|
| Logs | -5.282 |
| Logd | 4.681 |
| Logp | 4.515 |
| F (20%) | 0.001 |
| F (30%) | 0.001 |
| Mdck | 2.60E-05 |
| Ppb | 0.989 |
| Vdss | 1.734 |
| Fu | 0.0147 |
| Cyp1a2-inh | 0.935 |
| Cyp1a2-sub | 0.894 |
| Cyp2c19-inh | 0.942 |
| Cyp2c19-sub | 0.84 |
| Cl | 9.17 |
| T12 | 0.078 |
| H-ht | 0.632 |
| Dili | 0.961 |
| Roa | 0.062 |
| Fdamdd | 0.121 |
| Skinsen | 0.833 |
| Ec | 0.032 |
| Ei | 0.613 |
| Respiratory | 0.923 |
| Bcf | 2.367 |
| Igc50 | 4.688 |
| Lc50 | 5.826 |
| Lc50dm | 5.934 |
| Nr-ar | 0.024 |
| Nr-ar-lbd | 0.013 |
| Nr-ahr | 0.851 |
| Nr-aromatase | 0.983 |
| Nr-er | 0.551 |
| Nr-er-lbd | 0.368 |
| Nr-ppar-gamma | 0.957 |
| Sr-are | 0.922 |
| Sr-atad5 | 0.34 |
| Sr-hse | 0.98 |
| Sr-mmp | 0.947 |
| Sr-p53 | 0.265 |
| Vol | 332.518 |
| Dense | 1.017 |
| Flex | 14 |
| Nstereo | 0.286 |
| Nongenotoxic carcinogenicity | 0 |
| Ld50 oral | 2 |
| Genotoxic carcinogenicity mutagenicity | 0 |
| Surechembl | 1 |
| Nonbiodegradable | 4 |
| Skin sensitization | 0 |
| Acute aquatic toxicity | 4 |
| Toxicophores | 1 |
| Qed | 4 |
| Synth | 0.708 |
| Fsp3 | 3.137 |
| Mce-18 | 0.5 |
| Natural product-likeness | 31.5 |
| Alarm nmr | -0.908 |
| Bms | 3 |
| Chelating | 0 |
| Pfizer | 4 |
| Gsk | Rejected |
| Goldentriangle | Rejected |