| General Information | |
|---|---|
| ZINC ID | ZINC000066156924 |
| Molecular Weight (Da) | 517 |
| SMILES | NC(=O)CNC(=O)[C@@H]1CCCN1Cc1nc(-c2cn(CC3CCOCC3)c3c(Cl)cccc23)ns1 |
| Molecular Formula | C24Cl1N6O3S1 |
| Action | Agonist |
| Physicochemical Details | |
|---|---|
| Molar Refractivity | 136.14 |
| HBA | 5 |
| HBD | 2 |
| Rotatable Bonds | 8 |
| Heavy Atoms | 35 |
| LogP | 1.789 |
| Activity (Ki) in nM | 398.107 |
| Polar Surface Area (PSA) | 143.61 |
| 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 | 0.76056605 |
| Pharmacokinetic Properties (SwissADME) | |
|---|---|
| Number of aromatic heavy atoms | 14 |
| Fraction csp3 | 0.5 |
| Ilogp | 3.44 |
| Xlogp3 | 2.34 |
| Wlogp | 2.27 |
| Mlogp | 0.56 |
| Silicos-it log p | 3.55 |
| Consensus log p | 2.43 |
| Esol log s | -4.22 |
| Esol solubility (mg/ml) | 0.031 |
| Esol solubility (mol/l) | 0.00006 |
| Esol class | Moderately |
| Ali log s | -5 |
| Ali solubility (mg/ml) | 0.00523 |
| Ali solubility (mol/l) | 0.0000101 |
| Ali class | Moderately |
| Silicos-it logsw | -5.83 |
| Silicos-it solubility (mg/ml) | 0.000756 |
| Silicos-it solubility (mol/l) | 0.00000146 |
| Silicos-it class | Moderately soluble |
| Pgp substrate | |
| Log kp (cm/s) | -7.79 |
| Lipinski number of violations | 1 |
| Ghose number of violations | 2 |
| Veber number of violations | 1 |
| Egan number of violations | 1 |
| Muegge number of violations | 0 |
| Bioavailability score | 0.55 |
| Pains number of alerts | 0 |
| Brenk number of alerts | 0 |
| Leadlikeness number of violations | 2 |
| Synthetic accessibility | 4.48 |
| Pharmacokinetic Properties (ADMETLab) | |
|---|---|
| Logs | -2.692 |
| Logd | 2.253 |
| Logp | 2.042 |
| F (20%) | 0.185 |
| F (30%) | 0.517 |
| Mdck | - |
| Ppb | 90.97% |
| Vdss | 2.931 |
| Fu | 8.51% |
| Cyp1a2-inh | 0.228 |
| Cyp1a2-sub | 0.14 |
| Cyp2c19-inh | 0.867 |
| Cyp2c19-sub | 0.06 |
| Cl | 9.398 |
| T12 | 0.169 |
| H-ht | 0.962 |
| Dili | 0.207 |
| Roa | 0.735 |
| Fdamdd | 0.905 |
| Skinsen | 0.039 |
| Ec | 0.003 |
| Ei | 0.006 |
| Respiratory | 0.91 |
| Bcf | 0.466 |
| Igc50 | 2.102 |
| Lc50 | 3.262 |
| Lc50dm | 4.442 |
| Nr-ar | 0.007 |
| Nr-ar-lbd | 0.003 |
| Nr-ahr | 0.467 |
| Nr-aromatase | 0.004 |
| Nr-er | 0.133 |
| Nr-er-lbd | 0.014 |
| Nr-ppar-gamma | 0.01 |
| Sr-are | 0.355 |
| Sr-atad5 | 0.007 |
| Sr-hse | 0.115 |
| Sr-mmp | 0.448 |
| Sr-p53 | 0.04 |
| Vol | 485.857 |
| Dense | 1.062 |
| Flex | 0.321 |
| Nstereo | 1 |
| Nongenotoxic carcinogenicity | 1 |
| Ld50 oral | 0 |
| Genotoxic carcinogenicity mutagenicity | 0 |
| Surechembl | 0 |
| Nonbiodegradable | 2 |
| Skin sensitization | 1 |
| Acute aquatic toxicity | - |
| Toxicophores | 2 |
| Qed | 0.475 |
| Synth | 3.543 |
| Fsp3 | 0.5 |
| Mce-18 | 94.5 |
| Natural product-likeness | -1.485 |
| Alarm nmr | 0 |
| Bms | 0 |
| Chelating | 0 |
| Pfizer | - |
| Gsk | Rejected |
| Goldentriangle | Rejected |