| General Information | |
|---|---|
| ZINC ID | ZINC000036407857 |
| Molecular Weight (Da) | 304 |
| SMILES | COc1ccc(/C=C2N=C3SCCCN3C2=O)c(OC)c1 |
| Molecular Formula | C15N2O3S1 |
| Action | Antagonist |
| Physicochemical Details | |
|---|---|
| Molar Refractivity | 83.894 |
| HBA | 5 |
| HBD | 0 |
| Rotatable Bonds | 3 |
| Heavy Atoms | 21 |
| LogP | 2.257 |
| Activity (Ki) in nM | 2570.396 |
| Polar Surface Area (PSA) | 76.43 |
| 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 | 0.90072685 |
| Pharmacokinetic Properties (SwissADME) | |
|---|---|
| Number of aromatic heavy atoms | 6 |
| Fraction csp3 | 0.33 |
| Ilogp | 2.91 |
| Xlogp3 | 2.53 |
| Wlogp | 1.51 |
| Mlogp | 1.47 |
| Silicos-it log p | 3.07 |
| Consensus log p | 2.3 |
| Esol log s | -3.33 |
| Esol solubility (mg/ml) | 1.41E-01 |
| Esol solubility (mol/l) | 4.63E-04 |
| Esol class | Soluble |
| Ali log s | -3.78 |
| Ali solubility (mg/ml) | 5.03E-02 |
| Ali solubility (mol/l) | 1.65E-04 |
| Ali class | Soluble |
| Silicos-it logsw | -3.7 |
| Silicos-it solubility (mg/ml) | 6.09E-02 |
| Silicos-it solubility (mol/l) | 2.00E-04 |
| Silicos-it class | Soluble |
| Pgp substrate | |
| Log kp (cm/s) | -6.36 |
| 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 | 1 |
| Brenk number of alerts | 1 |
| Leadlikeness number of violations | 0 |
| Synthetic accessibility | 3.5 |
| Pharmacokinetic Properties (ADMETLab) | |
|---|---|
| Logs | -4.712 |
| Logd | 3.047 |
| Logp | 2.384 |
| F (20%) | 0.009 |
| F (30%) | 0.025 |
| Mdck | 1.50E-05 |
| Ppb | 0.9843 |
| Vdss | 0.747 |
| Fu | 0.0186 |
| Cyp1a2-inh | 0.972 |
| Cyp1a2-sub | 0.909 |
| Cyp2c19-inh | 0.909 |
| Cyp2c19-sub | 0.826 |
| Cl | 8.038 |
| T12 | 0.271 |
| H-ht | 0.947 |
| Dili | 0.938 |
| Roa | 0.585 |
| Fdamdd | 0.587 |
| Skinsen | 0.304 |
| Ec | 0.003 |
| Ei | 0.028 |
| Respiratory | 0.197 |
| Bcf | 1.359 |
| Igc50 | 2.803 |
| Lc50 | 3.559 |
| Lc50dm | 5.535 |
| Nr-ar | 0.01 |
| Nr-ar-lbd | 0.032 |
| Nr-ahr | 0.939 |
| Nr-aromatase | 0.972 |
| Nr-er | 0.833 |
| Nr-er-lbd | 0.148 |
| Nr-ppar-gamma | 0.269 |
| Sr-are | 0.814 |
| Sr-atad5 | 0.846 |
| Sr-hse | 0.153 |
| Sr-mmp | 0.491 |
| Sr-p53 | 0.888 |
| Vol | 293.381 |
| Dense | 1.037 |
| Flex | 18 |
| Nstereo | 0.167 |
| Nongenotoxic carcinogenicity | 0 |
| Ld50 oral | 0 |
| Genotoxic carcinogenicity mutagenicity | 0 |
| Surechembl | 1 |
| Nonbiodegradable | 0 |
| Skin sensitization | 0 |
| Acute aquatic toxicity | 3 |
| Toxicophores | 3 |
| Qed | 1 |
| Synth | 0.805 |
| Fsp3 | 2.648 |
| Mce-18 | 0.333 |
| Natural product-likeness | 36.8 |
| Alarm nmr | -1.118 |
| Bms | 4 |
| Chelating | 0 |
| Pfizer | 3 |
| Gsk | Accepted |
| Goldentriangle | Accepted |