| General Information | |
|---|---|
| ZINC ID | ZINC000014975848 |
| Molecular Weight (Da) | 448 |
| SMILES | CC1(C)C(C(=O)c2cn(CCN3CCOCC3)c3cccc(NS(C)(=O)=O)c23)C1(C)C |
| Molecular Formula | C23N3O4S1 |
| Action | Agonist |
| Physicochemical Details | |
|---|---|
| Molar Refractivity | 119.92 |
| HBA | 4 |
| HBD | 1 |
| Rotatable Bonds | 7 |
| Heavy Atoms | 31 |
| LogP | 2.253 |
| Activity (Ki) in nM | 4073.8 |
| Polar Surface Area (PSA) | 89.02 |
| 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 | 0.65368151 |
| Pharmacokinetic Properties (SwissADME) | |
|---|---|
| Number of aromatic heavy atoms | 9 |
| Fraction csp3 | 0.61 |
| Ilogp | 3.43 |
| Xlogp3 | 2.37 |
| Wlogp | 3.72 |
| Mlogp | 1.14 |
| Silicos-it log p | 2.77 |
| Consensus log p | 2.69 |
| Esol log s | -3.86 |
| Esol solubility (mg/ml) | 0.0616 |
| Esol solubility (mol/l) | 0.000138 |
| Esol class | Soluble |
| Ali log s | -3.88 |
| Ali solubility (mg/ml) | 0.059 |
| Ali solubility (mol/l) | 0.000132 |
| Ali class | Soluble |
| Silicos-it logsw | -5.77 |
| Silicos-it solubility (mg/ml) | 0.00076 |
| Silicos-it solubility (mol/l) | 0.0000017 |
| Silicos-it class | Moderately soluble |
| Pgp substrate | |
| Log kp (cm/s) | -7.35 |
| 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 | 1 |
| Synthetic accessibility | 3.42 |
| Pharmacokinetic Properties (ADMETLab) | |
|---|---|
| Logs | -4.155 |
| Logd | 1.448 |
| Logp | 3.009 |
| F (20%) | 0.161 |
| F (30%) | 0.023 |
| Mdck | - |
| Ppb | 82.29% |
| Vdss | 1.795 |
| Fu | 25.92% |
| Cyp1a2-inh | 0.108 |
| Cyp1a2-sub | 0.117 |
| Cyp2c19-inh | 0.388 |
| Cyp2c19-sub | 0.822 |
| Cl | 4.431 |
| T12 | 0.054 |
| H-ht | 0.386 |
| Dili | 0.955 |
| Roa | 0.672 |
| Fdamdd | 0.074 |
| Skinsen | 0.107 |
| Ec | 0.003 |
| Ei | 0.009 |
| Respiratory | 0.551 |
| Bcf | 0.513 |
| Igc50 | 2.633 |
| Lc50 | 3.632 |
| Lc50dm | 4.486 |
| Nr-ar | 0.09 |
| Nr-ar-lbd | 0.006 |
| Nr-ahr | 0.132 |
| Nr-aromatase | 0.002 |
| Nr-er | 0.077 |
| Nr-er-lbd | 0.008 |
| Nr-ppar-gamma | 0.062 |
| Sr-are | 0.269 |
| Sr-atad5 | 0.003 |
| Sr-hse | 0.007 |
| Sr-mmp | 0.112 |
| Sr-p53 | 0.01 |
| Vol | 445.616 |
| Dense | 1.004 |
| Flex | 0.318 |
| Nstereo | 0 |
| Nongenotoxic carcinogenicity | 0 |
| Ld50 oral | 0 |
| Genotoxic carcinogenicity mutagenicity | 1 |
| Surechembl | 0 |
| Nonbiodegradable | 1 |
| Skin sensitization | 3 |
| Acute aquatic toxicity | - |
| Toxicophores | 3 |
| Qed | 0.659 |
| Synth | 2.847 |
| Fsp3 | 0.609 |
| Mce-18 | 68.973 |
| Natural product-likeness | -1.079 |
| Alarm nmr | 1 |
| Bms | 0 |
| Chelating | 0 |
| Pfizer | - |
| Gsk | Rejected |
| Goldentriangle | Accepted |