| General Information | |
|---|---|
| ZINC ID | ZINC000028948353 |
| Molecular Weight (Da) | 353 |
| SMILES | CCCc1ccccc1/N=C1SCC(C)(C)CN1C(=S)SC |
| Molecular Formula | C17N2S3 |
| Action | Agonist |
| Physicochemical Details | |
|---|---|
| Molar Refractivity | 105.684 |
| HBA | 3 |
| HBD | 0 |
| Rotatable Bonds | 5 |
| Heavy Atoms | 22 |
| LogP | 6.634 |
| Activity (Ki) in nM | 57.544 |
| 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 | 0.95163774 |
| Pharmacokinetic Properties (SwissADME) | |
|---|---|
| Number of aromatic heavy atoms | 6 |
| Fraction csp3 | 0.53 |
| Ilogp | 3.74 |
| Xlogp3 | 6.13 |
| Wlogp | 4.97 |
| Mlogp | 3.93 |
| Silicos-it log p | 6.06 |
| Consensus log p | 4.97 |
| Esol log s | -5.76 |
| Esol solubility (mg/ml) | 6.13E-04 |
| Esol solubility (mol/l) | 1.74E-06 |
| Esol class | Moderately |
| Ali log s | -7.98 |
| Ali solubility (mg/ml) | 3.72E-06 |
| Ali solubility (mol/l) | 1.06E-08 |
| Ali class | Poorly sol |
| Silicos-it logsw | -5.55 |
| Silicos-it solubility (mg/ml) | 9.82E-04 |
| Silicos-it solubility (mol/l) | 2.79E-06 |
| Silicos-it class | Moderately soluble |
| Pgp substrate | |
| Log kp (cm/s) | -4.1 |
| 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 | 2 |
| Synthetic accessibility | 3.76 |
| Pharmacokinetic Properties (ADMETLab) | |
|---|---|
| Logs | -5.579 |
| Logd | 4.875 |
| Logp | 4.934 |
| F (20%) | 0.001 |
| F (30%) | 0.001 |
| Mdck | 2.53E-05 |
| Ppb | 0.9891 |
| Vdss | 1.923 |
| Fu | 0.0142 |
| Cyp1a2-inh | 0.862 |
| Cyp1a2-sub | 0.844 |
| Cyp2c19-inh | 0.934 |
| Cyp2c19-sub | 0.856 |
| Cl | 8.467 |
| T12 | 0.066 |
| H-ht | 0.576 |
| Dili | 0.956 |
| Roa | 0.074 |
| Fdamdd | 0.121 |
| Skinsen | 0.794 |
| Ec | 0.022 |
| Ei | 0.539 |
| Respiratory | 0.897 |
| Bcf | 2.208 |
| Igc50 | 4.888 |
| Lc50 | 6.069 |
| Lc50dm | 6.024 |
| Nr-ar | 0.023 |
| Nr-ar-lbd | 0.015 |
| Nr-ahr | 0.888 |
| Nr-aromatase | 0.983 |
| Nr-er | 0.616 |
| Nr-er-lbd | 0.38 |
| Nr-ppar-gamma | 0.963 |
| Sr-are | 0.931 |
| Sr-atad5 | 0.278 |
| Sr-hse | 0.981 |
| Sr-mmp | 0.95 |
| Sr-p53 | 0.182 |
| Vol | 349.814 |
| Dense | 1.007 |
| Flex | 14 |
| Nstereo | 0.357 |
| 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 | 0.681 |
| Fsp3 | 3.134 |
| Mce-18 | 0.529 |
| Natural product-likeness | 31.231 |
| Alarm nmr | -0.777 |
| Bms | 3 |
| Chelating | 0 |
| Pfizer | 4 |
| Gsk | Rejected |
| Goldentriangle | Rejected |