| General Information | |
|---|---|
| ZINC ID | ZINC000071281180 |
| Molecular Weight (Da) | 432 |
| SMILES | COCCN(C)Cc1csc(-c2cn(CC3CCCCC3)c3c(Cl)cccc23)n1 |
| Molecular Formula | C23Cl1N3O1S1 |
| Action | Agonist |
| Physicochemical Details | |
|---|---|
| Molar Refractivity | 120.518 |
| HBA | 2 |
| HBD | 0 |
| Rotatable Bonds | 8 |
| Heavy Atoms | 29 |
| LogP | 5.311 |
| Activity (Ki) in nM | 63.0957 |
| Polar Surface Area (PSA) | 58.53 |
| 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 | 0.86 |
| Pharmacokinetic Properties (SwissADME) | |
|---|---|
| Number of aromatic heavy atoms | 14 |
| Fraction csp3 | 0.52 |
| Ilogp | 4.82 |
| Xlogp3 | 5.35 |
| Wlogp | 5.92 |
| Mlogp | 3.29 |
| Silicos-it log p | 6.1 |
| Consensus log p | 5.1 |
| Esol log s | -5.72 |
| Esol solubility (mg/ml) | 0.000826 |
| Esol solubility (mol/l) | 0.00000191 |
| Esol class | Moderately |
| Ali log s | -6.33 |
| Ali solubility (mg/ml) | 0.000201 |
| Ali solubility (mol/l) | 0.00000046 |
| Ali class | Poorly sol |
| Silicos-it logsw | -7.29 |
| Silicos-it solubility (mg/ml) | 0.0000223 |
| Silicos-it solubility (mol/l) | 5.15E-08 |
| Silicos-it class | Poorly soluble |
| Pgp substrate | |
| Log kp (cm/s) | -5.14 |
| Lipinski number of violations | 0 |
| Ghose number of violations | 1 |
| Veber number of violations | 0 |
| Egan number of violations | 1 |
| Muegge number of violations | 1 |
| Bioavailability score | 0.55 |
| Pains number of alerts | 0 |
| Brenk number of alerts | 0 |
| Leadlikeness number of violations | 3 |
| Synthetic accessibility | 3.74 |
| Pharmacokinetic Properties (ADMETLab) | |
|---|---|
| Logs | -6.198 |
| Logd | 4.604 |
| Logp | 5.854 |
| F (20%) | 0.027 |
| F (30%) | 0.059 |
| Mdck | - |
| Ppb | 96.50% |
| Vdss | 1.952 |
| Fu | 1.64% |
| Cyp1a2-inh | 0.741 |
| Cyp1a2-sub | 0.937 |
| Cyp2c19-inh | 0.834 |
| Cyp2c19-sub | 0.757 |
| Cl | 6.999 |
| T12 | 0.01 |
| H-ht | 0.898 |
| Dili | 0.914 |
| Roa | 0.166 |
| Fdamdd | 0.817 |
| Skinsen | 0.073 |
| Ec | 0.003 |
| Ei | 0.011 |
| Respiratory | 0.897 |
| Bcf | 2.098 |
| Igc50 | 5.035 |
| Lc50 | 5.99 |
| Lc50dm | 5.625 |
| Nr-ar | 0.018 |
| Nr-ar-lbd | 0.156 |
| Nr-ahr | 0.281 |
| Nr-aromatase | 0.908 |
| Nr-er | 0.237 |
| Nr-er-lbd | 0.015 |
| Nr-ppar-gamma | 0.444 |
| Sr-are | 0.473 |
| Sr-atad5 | 0.071 |
| Sr-hse | 0.645 |
| Sr-mmp | 0.631 |
| Sr-p53 | 0.743 |
| Vol | 431.82 |
| Dense | 0.999 |
| Flex | 0.381 |
| Nstereo | 0 |
| Nongenotoxic carcinogenicity | 1 |
| Ld50 oral | 0 |
| Genotoxic carcinogenicity mutagenicity | 0 |
| Surechembl | 0 |
| Nonbiodegradable | 3 |
| Skin sensitization | 0 |
| Acute aquatic toxicity | - |
| Toxicophores | 3 |
| Qed | 0.433 |
| Synth | 2.66 |
| Fsp3 | 0.522 |
| Mce-18 | 49.2 |
| Natural product-likeness | -1.794 |
| Alarm nmr | 1 |
| Bms | 0 |
| Chelating | 0 |
| Pfizer | - |
| Gsk | Rejected |
| Goldentriangle | Accepted |