| General Information | |
|---|---|
| ZINC ID | ZINC000045283908 |
| Molecular Weight (Da) | 352 |
| SMILES | CCC(C)(C)C(=O)Nc1cc(C)c(C)c(S(=O)(=O)NCC2CC2)c1 |
| Molecular Formula | C18N2O3S1 |
| Action | Agonist |
| Physicochemical Details | |
|---|---|
| Molar Refractivity | 96.522 |
| HBA | 3 |
| HBD | 2 |
| Rotatable Bonds | 7 |
| Heavy Atoms | 24 |
| LogP | 3.657 |
| Activity (Ki) in nM | 3801.89 |
| Polar Surface Area (PSA) | 83.65 |
| 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 | 0.70246601 |
| Pharmacokinetic Properties (SwissADME) | |
|---|---|
| Number of aromatic heavy atoms | 6 |
| Fraction csp3 | 0.61 |
| Ilogp | 3.18 |
| Xlogp3 | 3.3 |
| Wlogp | 4.19 |
| Mlogp | 2.2 |
| Silicos-it log p | 3.13 |
| Consensus log p | 3.2 |
| Esol log s | -3.76 |
| Esol solubility (mg/ml) | 0.0611 |
| Esol solubility (mol/l) | 0.000173 |
| Esol class | Soluble |
| Ali log s | -4.73 |
| Ali solubility (mg/ml) | 0.00653 |
| Ali solubility (mol/l) | 0.0000185 |
| Ali class | Moderately |
| Silicos-it logsw | -5.73 |
| Silicos-it solubility (mg/ml) | 0.000661 |
| Silicos-it solubility (mol/l) | 0.00000187 |
| Silicos-it class | Moderately soluble |
| Pgp substrate | |
| Log kp (cm/s) | -6.11 |
| 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 | 2 |
| Synthetic accessibility | 3.12 |
| Pharmacokinetic Properties (ADMETLab) | |
|---|---|
| Logs | -5.761 |
| Logd | 3.954 |
| Logp | 4.357 |
| F (20%) | 0.538 |
| F (30%) | 0.063 |
| Mdck | - |
| Ppb | 92.35% |
| Vdss | 0.647 |
| Fu | 8.79% |
| Cyp1a2-inh | 0.262 |
| Cyp1a2-sub | 0.884 |
| Cyp2c19-inh | 0.854 |
| Cyp2c19-sub | 0.851 |
| Cl | 1.536 |
| T12 | 0.093 |
| H-ht | 0.248 |
| Dili | 0.614 |
| Roa | 0.16 |
| Fdamdd | 0.936 |
| Skinsen | 0.087 |
| Ec | 0.004 |
| Ei | 0.018 |
| Respiratory | 0.161 |
| Bcf | 0.803 |
| Igc50 | 3.661 |
| Lc50 | 4.086 |
| Lc50dm | 4.532 |
| Nr-ar | 0.041 |
| Nr-ar-lbd | 0.006 |
| Nr-ahr | 0.128 |
| Nr-aromatase | 0.115 |
| Nr-er | 0.114 |
| Nr-er-lbd | 0.01 |
| Nr-ppar-gamma | 0.005 |
| Sr-are | 0.383 |
| Sr-atad5 | 0.004 |
| Sr-hse | 0.04 |
| Sr-mmp | 0.599 |
| Sr-p53 | 0.017 |
| Vol | 359.099 |
| Dense | 0.981 |
| Flex | 0.667 |
| Nstereo | 0 |
| Nongenotoxic carcinogenicity | 0 |
| Ld50 oral | 0 |
| Genotoxic carcinogenicity mutagenicity | 1 |
| Surechembl | 0 |
| Nonbiodegradable | 0 |
| Skin sensitization | 4 |
| Acute aquatic toxicity | - |
| Toxicophores | 1 |
| Qed | 0.79 |
| Synth | 2.405 |
| Fsp3 | 0.611 |
| Mce-18 | 39.724 |
| Natural product-likeness | -1.571 |
| Alarm nmr | 1 |
| Bms | 0 |
| Chelating | 0 |
| Pfizer | - |
| Gsk | Rejected |
| Goldentriangle | Accepted |