| General Information | |
|---|---|
| ZINC ID | ZINC000003842227 |
| Molecular Weight (Da) | 533 |
| SMILES | CCOC(=O)c1c(C)cc2nc(COC(=O)NCCO)n(-c3ccccc3S(=O)(=O)NC)c(=O)c2c1C |
| Molecular Formula | C24N4O8S1 |
| Action | Agonist |
| Physicochemical Details | |
|---|---|
| Molar Refractivity | 131.867 |
| HBA | 9 |
| HBD | 3 |
| Rotatable Bonds | 11 |
| Heavy Atoms | 37 |
| LogP | 2.557 |
| Activity (Ki) in nM | 3.467 |
| Polar Surface Area (PSA) | 174.3 |
| 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 | 0 |
| Glucocorticoid receptor binding | + |
| Thyroid receptor binding | + |
| Androgen receptor binding | + |
| Plasma protein binding | 0.72174584 |
| Pharmacokinetic Properties (SwissADME) | |
|---|---|
| Number of aromatic heavy atoms | 16 |
| Fraction csp3 | 0.33 |
| Ilogp | 3.3 |
| Xlogp3 | 1.41 |
| Wlogp | 2.23 |
| Mlogp | 0.89 |
| Silicos-it log p | 1.96 |
| Consensus log p | 1.96 |
| Esol log s | -3.56 |
| Esol solubility (mg/ml) | 0.147 |
| Esol solubility (mol/l) | 0.000277 |
| Esol class | Soluble |
| Ali log s | -4.67 |
| Ali solubility (mg/ml) | 0.0113 |
| Ali solubility (mol/l) | 0.0000212 |
| Ali class | Moderately |
| Silicos-it logsw | -6.71 |
| Silicos-it solubility (mg/ml) | 0.000104 |
| Silicos-it solubility (mol/l) | 0.00000019 |
| Silicos-it class | Poorly soluble |
| Pgp substrate | |
| Log kp (cm/s) | -8.55 |
| Lipinski number of violations | 2 |
| Ghose number of violations | 2 |
| Veber number of violations | 2 |
| Egan number of violations | 1 |
| Muegge number of violations | 1 |
| Bioavailability score | 0.17 |
| Pains number of alerts | 0 |
| Brenk number of alerts | 1 |
| Leadlikeness number of violations | 2 |
| Synthetic accessibility | 4.13 |
| Pharmacokinetic Properties (ADMETLab) | |
|---|---|
| Logs | -3.697 |
| Logd | 1.028 |
| Logp | 1.245 |
| F (20%) | 0.713 |
| F (30%) | 0.324 |
| Mdck | 3.01E-05 |
| Ppb | 0.8385 |
| Vdss | 1.078 |
| Fu | 0.186 |
| Cyp1a2-inh | 0.128 |
| Cyp1a2-sub | 0.708 |
| Cyp2c19-inh | 0.03 |
| Cyp2c19-sub | 0.293 |
| Cl | 4.735 |
| T12 | 0.754 |
| H-ht | 0.168 |
| Dili | 0.972 |
| Roa | 0.01 |
| Fdamdd | 0.509 |
| Skinsen | 0.039 |
| Ec | 0.003 |
| Ei | 0.01 |
| Respiratory | 0.026 |
| Bcf | 0.683 |
| Igc50 | 3.448 |
| Lc50 | 4.495 |
| Lc50dm | 4.857 |
| Nr-ar | 0.011 |
| Nr-ar-lbd | 0.006 |
| Nr-ahr | 0.166 |
| Nr-aromatase | 0.026 |
| Nr-er | 0.193 |
| Nr-er-lbd | 0.019 |
| Nr-ppar-gamma | 0.016 |
| Sr-are | 0.544 |
| Sr-atad5 | 0.015 |
| Sr-hse | 0.008 |
| Sr-mmp | 0.211 |
| Sr-p53 | 0.776 |
| Vol | 504.444 |
| Dense | 1.055 |
| Flex | 0.545 |
| Nstereo | 0 |
| Nongenotoxic carcinogenicity | 0 |
| Ld50 oral | 1 |
| Genotoxic carcinogenicity mutagenicity | 1 |
| Surechembl | 0 |
| Nonbiodegradable | 0 |
| Skin sensitization | 1 |
| Acute aquatic toxicity | 1 |
| Toxicophores | 2 |
| Qed | 0.344 |
| Synth | 2.889 |
| Fsp3 | 0.333 |
| Mce-18 | 24 |
| Natural product-likeness | -1.063 |
| Alarm nmr | 1 |
| Bms | 0 |
| Chelating | 0 |
| Pfizer | 1 |
| Gsk | Rejected |
| Goldentriangle | Rejected |