| General Information | |
|---|---|
| ZINC ID | ZINC000028332556 |
| Molecular Weight (Da) | 518 |
| SMILES | CCC(=O)N[C@@H](C)c1ccc(S(=O)(=O)c2ccc(OC)cc2S(=O)(=O)c2ccc(OC)cc2)cc1 |
| Molecular Formula | C25N1O7S2 |
| Action | Antagonist |
| Physicochemical Details | |
|---|---|
| Molar Refractivity | 133.011 |
| HBA | 7 |
| HBD | 1 |
| Rotatable Bonds | 9 |
| Heavy Atoms | 35 |
| LogP | 4.174 |
| Activity (Ki) in nM | 3548.13 |
| Polar Surface Area (PSA) | 132.6 |
| 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 | 0.8649376 |
| Pharmacokinetic Properties (SwissADME) | |
|---|---|
| Number of aromatic heavy atoms | 18 |
| Fraction csp3 | 0.24 |
| Ilogp | 3.15 |
| Xlogp3 | 3.44 |
| Wlogp | 5.79 |
| Mlogp | 3.02 |
| Silicos-it log p | 3.55 |
| Consensus log p | 3.79 |
| Esol log s | -4.94 |
| Esol solubility (mg/ml) | 0.00598 |
| Esol solubility (mol/l) | 0.0000116 |
| Esol class | Moderately |
| Ali log s | -5.91 |
| Ali solubility (mg/ml) | 0.000643 |
| Ali solubility (mol/l) | 0.00000124 |
| Ali class | Moderately |
| Silicos-it logsw | -8.57 |
| Silicos-it solubility (mg/ml) | 0.0000014 |
| Silicos-it solubility (mol/l) | 2.71E-09 |
| Silicos-it class | Poorly soluble |
| Pgp substrate | |
| Log kp (cm/s) | -7.02 |
| Lipinski number of violations | 1 |
| Ghose number of violations | 3 |
| Veber number of violations | 0 |
| 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 | 3.83 |
| Pharmacokinetic Properties (ADMETLab) | |
|---|---|
| Logs | -6.149 |
| Logd | 2.69 |
| Logp | 3.186 |
| F (20%) | 0.002 |
| F (30%) | 0.009 |
| Mdck | - |
| Ppb | 97.76% |
| Vdss | 0.374 |
| Fu | 1.12% |
| Cyp1a2-inh | 0.058 |
| Cyp1a2-sub | 0.882 |
| Cyp2c19-inh | 0.705 |
| Cyp2c19-sub | 0.938 |
| Cl | 1.108 |
| T12 | 0.052 |
| H-ht | 0.917 |
| Dili | 0.998 |
| Roa | 0.006 |
| Fdamdd | 0.961 |
| Skinsen | 0.015 |
| Ec | 0.003 |
| Ei | 0.008 |
| Respiratory | 0.001 |
| Bcf | 0.196 |
| Igc50 | 3.514 |
| Lc50 | 3.553 |
| Lc50dm | 4.757 |
| Nr-ar | 0.022 |
| Nr-ar-lbd | 0.133 |
| Nr-ahr | 0.059 |
| Nr-aromatase | 0.032 |
| Nr-er | 0.394 |
| Nr-er-lbd | 0.036 |
| Nr-ppar-gamma | 0.004 |
| Sr-are | 0.544 |
| Sr-atad5 | 0.006 |
| Sr-hse | 0.002 |
| Sr-mmp | 0.594 |
| Sr-p53 | 0.002 |
| Vol | 498.469 |
| Dense | 1.037 |
| Flex | 0.435 |
| Nstereo | 1 |
| Nongenotoxic carcinogenicity | 0 |
| Ld50 oral | 0 |
| Genotoxic carcinogenicity mutagenicity | 0 |
| Surechembl | 0 |
| Nonbiodegradable | 0 |
| Skin sensitization | 1 |
| Acute aquatic toxicity | - |
| Toxicophores | 1 |
| Qed | 0.457 |
| Synth | 2.752 |
| Fsp3 | 0.24 |
| Mce-18 | 48 |
| Natural product-likeness | -1.032 |
| Alarm nmr | 2 |
| Bms | 0 |
| Chelating | 0 |
| Pfizer | - |
| Gsk | Rejected |
| Goldentriangle | Rejected |