| General Information | |
|---|---|
| ZINC ID/ Molecule Name | ZINC000084619494 |
| Molecular Weight (Da) | 566 |
| SMILES | O=C(NCCO)[C@H]1CCCN(Cc2nc(-c3cn(CC4CCS(=O)(=O)CC4)c4c(Cl)cccc34)ns2)C1 |
| Molecular Formula | C25Cl1N5O4S2 |
| Action | Agonist |
| Physicochemical Details | |
|---|---|
| ZINC ID/ Molecule Name | ZINC000084619494 |
| Molar Refractivity | 146.283 |
| HBA | 6 |
| HBD | 2 |
| Rotatable Bonds | 8 |
| Heavy Atoms | 37 |
| LogP | 2.315 |
| Activity (Ki) in nM | 19.9526 |
| Polar Surface Area (PSA) | 154.04 |
| Pharmacokinetic Properties | |
|---|---|
| ZINC ID/ Molecule Name | ZINC000084619494 |
| 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 | - |
| Oatp2b1 inhibitor | - |
| Oatp1b1 inhibitor | + |
| Oatp1b3 inhibitor | + |
| Mate1 inhibitor | - |
| Oct2 inhibitor | - |
| Bsep inhibitor | + |
| 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 | 0.62 |
| Pharmacokinetic Properties | |
|---|---|
| Number of aromatic heavy atoms | 14 |
| Fraction csp3 | 0.56 |
| Ilogp | 3.18 |
| Xlogp3 | 2.14 |
| Wlogp | 3.51 |
| Mlogp | 1.09 |
| Silicos-it log p | 3.78 |
| Consensus log p | 2.74 |
| Esol log s | -4.38 |
| Esol solubility (mg/ml) | 0.0234 |
| Esol solubility (mol/l) | 0.0000413 |
| Esol class | Moderately |
| Ali log s | -5.01 |
| Ali solubility (mg/ml) | 0.00557 |
| Ali solubility (mol/l) | 0.00000985 |
| Ali class | Moderately |
| Silicos-it logsw | -6.48 |
| Silicos-it solubility (mg/ml) | 0.000188 |
| Silicos-it solubility (mol/l) | 0.00000033 |
| Silicos-it class | Poorly soluble |
| Pgp substrate | |
| Log kp (cm/s) | -8.23 |
| Lipinski number of violations | 1 |
| Ghose number of violations | 2 |
| Veber number of violations | 1 |
| 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 | 2 |
| Synthetic accessibility | 4.81 |
| Pharmacokinetic Properties | |
|---|---|
| Logs | -2.948 |
| Logd | 2.011 |
| Logp | 0.883 |
| F (20%) | 0.999 |
| F (30%) | 0.984 |
| Mdck | - |
| Ppb | 84.24% |
| Vdss | 4.947 |
| Fu | 14.68% |
| Cyp1a2-inh | 0.179 |
| Cyp1a2-sub | 0.351 |
| Cyp2c19-inh | 0.678 |
| Cyp2c19-sub | 0.111 |
| Cl | 7.093 |
| T12 | 0.124 |
| H-ht | 0.973 |
| Dili | 0.718 |
| Roa | 0.381 |
| Fdamdd | 0.913 |
| Skinsen | 0.018 |
| Ec | 0.003 |
| Ei | 0.007 |
| Respiratory | 0.869 |
| Bcf | 0.166 |
| Igc50 | 2.438 |
| Lc50 | 3.364 |
| Lc50dm | 4.287 |
| Nr-ar | 0.004 |
| Nr-ar-lbd | 0.003 |
| Nr-ahr | 0.068 |
| Nr-aromatase | 0.025 |
| Nr-er | 0.1 |
| Nr-er-lbd | 0.188 |
| Nr-ppar-gamma | 0.174 |
| Sr-are | 0.579 |
| Sr-atad5 | 0.041 |
| Sr-hse | 0.887 |
| Sr-mmp | 0.136 |
| Sr-p53 | 0.615 |
| Vol | 522.092 |
| Dense | 1.082 |
| Flex | 0.3 |
| Nstereo | 1 |
| Nongenotoxic carcinogenicity | 1 |
| Ld50 oral | 0 |
| Genotoxic carcinogenicity mutagenicity | 0 |
| Surechembl | 0 |
| Nonbiodegradable | 1 |
| Skin sensitization | 0 |
| Acute aquatic toxicity | - |
| Toxicophores | 2 |
| Qed | 0.431 |
| Synth | 3.596 |
| Fsp3 | 0.56 |
| Mce-18 | 101.872 |
| Natural product-likeness | -1.801 |
| Alarm nmr | 1 |
| Bms | 0 |
| Chelating | 0 |
| Pfizer | - |
| Gsk | Rejected |
| Goldentriangle | Rejected |