| General Information | |
|---|---|
| ZINC ID | ZINC000095596153 |
| Molecular Weight (Da) | 452 |
| SMILES | CS(=O)(=O)Cc1ccc(C(=O)Nc2cccnc2C(=O)NCC2CCC2)c2ccccc12 |
| Molecular Formula | C24N3O4S1 |
| Action | Agonist |
| Physicochemical Details | |
|---|---|
| Molar Refractivity | 121.844 |
| HBA | 5 |
| HBD | 2 |
| Rotatable Bonds | 7 |
| Heavy Atoms | 32 |
| LogP | 2.818 |
| Activity (Ki) in nM | 257.04 |
| Polar Surface Area (PSA) | 113.61 |
| 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 | 0.8649913 |
| Pharmacokinetic Properties (SwissADME) | |
|---|---|
| Number of aromatic heavy atoms | 16 |
| Fraction csp3 | 0.29 |
| Ilogp | 1.87 |
| Xlogp3 | 3.56 |
| Wlogp | 4.3 |
| Mlogp | 2.1 |
| Silicos-it log p | 3.57 |
| Consensus log p | 3.08 |
| Esol log s | -4.66 |
| Esol solubility (mg/ml) | 0.00992 |
| Esol solubility (mol/l) | 0.000022 |
| Esol class | Moderately |
| Ali log s | -5.63 |
| Ali solubility (mg/ml) | 0.00106 |
| Ali solubility (mol/l) | 0.00000234 |
| Ali class | Moderately |
| Silicos-it logsw | -8.09 |
| Silicos-it solubility (mg/ml) | 0.00000365 |
| Silicos-it solubility (mol/l) | 8.09E-09 |
| Silicos-it class | Poorly soluble |
| Pgp substrate | |
| Log kp (cm/s) | -6.53 |
| Lipinski number of violations | 0 |
| Ghose number of violations | 0 |
| Veber number of violations | 0 |
| Egan number of violations | 0 |
| Muegge number of violations | 0 |
| Bioavailability score | 0.55 |
| Pains number of alerts | 0 |
| Brenk number of alerts | 0 |
| Leadlikeness number of violations | 3 |
| Synthetic accessibility | 3.26 |
| Pharmacokinetic Properties (ADMETLab) | |
|---|---|
| Logs | -6.202 |
| Logd | 2.802 |
| Logp | 2.538 |
| F (20%) | 0.02 |
| F (30%) | 0.976 |
| Mdck | - |
| Ppb | 92.38% |
| Vdss | 0.735 |
| Fu | 3.85% |
| Cyp1a2-inh | 0.48 |
| Cyp1a2-sub | 0.105 |
| Cyp2c19-inh | 0.48 |
| Cyp2c19-sub | 0.202 |
| Cl | 0.951 |
| T12 | 0.163 |
| H-ht | 0.931 |
| Dili | 0.971 |
| Roa | 0.424 |
| Fdamdd | 0.673 |
| Skinsen | 0.428 |
| Ec | 0.003 |
| Ei | 0.014 |
| Respiratory | 0.211 |
| Bcf | 0.415 |
| Igc50 | 3.604 |
| Lc50 | 4.312 |
| Lc50dm | 4.138 |
| Nr-ar | 0.006 |
| Nr-ar-lbd | 0.001 |
| Nr-ahr | 0.885 |
| Nr-aromatase | 0.011 |
| Nr-er | 0.037 |
| Nr-er-lbd | 0.007 |
| Nr-ppar-gamma | 0.082 |
| Sr-are | 0.836 |
| Sr-atad5 | 0.033 |
| Sr-hse | 0.731 |
| Sr-mmp | 0.507 |
| Sr-p53 | 0.477 |
| Vol | 449.73 |
| Dense | 1.003 |
| Flex | 0.36 |
| Nstereo | 0 |
| Nongenotoxic carcinogenicity | 0 |
| Ld50 oral | 0 |
| Genotoxic carcinogenicity mutagenicity | 2 |
| Surechembl | 0 |
| Nonbiodegradable | 1 |
| Skin sensitization | 4 |
| Acute aquatic toxicity | - |
| Toxicophores | 1 |
| Qed | 0.571 |
| Synth | 2.406 |
| Fsp3 | 0.292 |
| Mce-18 | 54.194 |
| Natural product-likeness | -1.109 |
| Alarm nmr | 1 |
| Bms | 0 |
| Chelating | 0 |
| Pfizer | - |
| Gsk | Rejected |
| Goldentriangle | Accepted |