| General Information | |
|---|---|
| ZINC ID | ZINC000029047142 |
| Molecular Weight (Da) | 347 |
| SMILES | CCOc1ccc(Cc2nc3cc(SCC)c(Cl)cc3[nH]2)cc1 |
| Molecular Formula | C18Cl1N2O1S1 |
| Action | Agonist |
| Physicochemical Details | |
|---|---|
| Molar Refractivity | 98.344 |
| HBA | 2 |
| HBD | 1 |
| Rotatable Bonds | 6 |
| Heavy Atoms | 23 |
| LogP | 4.859 |
| Activity (Ki) in nM | 1995.262 |
| Polar Surface Area (PSA) | 63.21 |
| 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 | 0.72635638 |
| Pharmacokinetic Properties (SwissADME) | |
|---|---|
| Number of aromatic heavy atoms | 15 |
| Fraction csp3 | 0.28 |
| Ilogp | 3.63 |
| Xlogp3 | 5.29 |
| Wlogp | 5.32 |
| Mlogp | 3.95 |
| Silicos-it log p | 5.88 |
| Consensus log p | 4.81 |
| Esol log s | -5.41 |
| Esol solubility (mg/ml) | 1.35E-03 |
| Esol solubility (mol/l) | 3.89E-06 |
| Esol class | Moderately |
| Ali log s | -6.37 |
| Ali solubility (mg/ml) | 1.49E-04 |
| Ali solubility (mol/l) | 4.29E-07 |
| Ali class | Poorly sol |
| Silicos-it logsw | -7.85 |
| Silicos-it solubility (mg/ml) | 4.95E-06 |
| Silicos-it solubility (mol/l) | 1.43E-08 |
| Silicos-it class | Poorly soluble |
| Pgp substrate | |
| Log kp (cm/s) | -4.66 |
| 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 | 0 |
| Leadlikeness number of violations | 1 |
| Synthetic accessibility | 2.61 |
| Pharmacokinetic Properties (ADMETLab) | |
|---|---|
| Logs | -6.272 |
| Logd | 4.514 |
| Logp | 5.283 |
| F (20%) | 0.015 |
| F (30%) | 0.675 |
| Mdck | 1.77E-05 |
| Ppb | 0.9975 |
| Vdss | 1.412 |
| Fu | 0.0088 |
| Cyp1a2-inh | 0.956 |
| Cyp1a2-sub | 0.805 |
| Cyp2c19-inh | 0.955 |
| Cyp2c19-sub | 0.065 |
| Cl | 4.644 |
| T12 | 0.154 |
| H-ht | 0.317 |
| Dili | 0.942 |
| Roa | 0.262 |
| Fdamdd | 0.947 |
| Skinsen | 0.07 |
| Ec | 0.003 |
| Ei | 0.024 |
| Respiratory | 0.862 |
| Bcf | 2.989 |
| Igc50 | 4.951 |
| Lc50 | 6.441 |
| Lc50dm | 6.826 |
| Nr-ar | 0.024 |
| Nr-ar-lbd | 0.006 |
| Nr-ahr | 0.803 |
| Nr-aromatase | 0.802 |
| Nr-er | 0.32 |
| Nr-er-lbd | 0.376 |
| Nr-ppar-gamma | 0.344 |
| Sr-are | 0.755 |
| Sr-atad5 | 0.037 |
| Sr-hse | 0.818 |
| Sr-mmp | 0.796 |
| Sr-p53 | 0.881 |
| Vol | 340.263 |
| Dense | 1.017 |
| Flex | 16 |
| Nstereo | 0.375 |
| Nongenotoxic carcinogenicity | 0 |
| Ld50 oral | 1 |
| Genotoxic carcinogenicity mutagenicity | 0 |
| Surechembl | 0 |
| Nonbiodegradable | 0 |
| Skin sensitization | 1 |
| Acute aquatic toxicity | 1 |
| Toxicophores | 1 |
| Qed | 1 |
| Synth | 0.614 |
| Fsp3 | 2.32 |
| Mce-18 | 0.278 |
| Natural product-likeness | 16 |
| Alarm nmr | -1.695 |
| Bms | 2 |
| Chelating | 0 |
| Pfizer | 1 |
| Gsk | Rejected |
| Goldentriangle | Rejected |