| General Information | |
|---|---|
| ZINC ID | ZINC000082155967 |
| Molecular Weight (Da) | 439 |
| SMILES | CC(C)(C)c1nc2cc(S(=O)(=O)CC3CC3)ccc2n1CC1CCS(=O)(=O)CC1 |
| Molecular Formula | C21N2O4S2 |
| Action | Agonist |
| Physicochemical Details | |
|---|---|
| Molar Refractivity | 112.836 |
| HBA | 5 |
| HBD | 0 |
| Rotatable Bonds | 6 |
| Heavy Atoms | 29 |
| LogP | 3.808 |
| Activity (Ki) in nM | 8.318 |
| Polar Surface Area (PSA) | 102.86 |
| 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 | 0.475 |
| Pharmacokinetic Properties (SwissADME) | |
|---|---|
| Number of aromatic heavy atoms | 9 |
| Fraction csp3 | 0.67 |
| Ilogp | 2.37 |
| Xlogp3 | 3.18 |
| Wlogp | 5.44 |
| Mlogp | 2.92 |
| Silicos-it log p | 3.08 |
| Consensus log p | 3.4 |
| Esol log s | -4.4 |
| Esol solubility (mg/ml) | 0.0176 |
| Esol solubility (mol/l) | 0.0000401 |
| Esol class | Moderately |
| Ali log s | -5.01 |
| Ali solubility (mg/ml) | 0.00427 |
| Ali solubility (mol/l) | 0.00000975 |
| Ali class | Moderately |
| Silicos-it logsw | -5.6 |
| Silicos-it solubility (mg/ml) | 0.0011 |
| Silicos-it solubility (mol/l) | 0.00000252 |
| Silicos-it class | Moderately soluble |
| Pgp substrate | |
| Log kp (cm/s) | -6.72 |
| 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 | 3.68 |
| Pharmacokinetic Properties (ADMETLab) | |
|---|---|
| Logs | -3.788 |
| Logd | 2.354 |
| Logp | 2.083 |
| F (20%) | 0.003 |
| F (30%) | 0.573 |
| Mdck | 2.22E-05 |
| Ppb | 0.8074 |
| Vdss | 1.041 |
| Fu | 0.1732 |
| Cyp1a2-inh | 0.084 |
| Cyp1a2-sub | 0.699 |
| Cyp2c19-inh | 0.43 |
| Cyp2c19-sub | 0.718 |
| Cl | 2.79 |
| T12 | 0.047 |
| H-ht | 0.841 |
| Dili | 0.809 |
| Roa | 0.039 |
| Fdamdd | 0.924 |
| Skinsen | 0.024 |
| Ec | 0.003 |
| Ei | 0.014 |
| Respiratory | 0.857 |
| Bcf | 0.473 |
| Igc50 | 3.872 |
| Lc50 | 4.635 |
| Lc50dm | 4.341 |
| Nr-ar | 0.003 |
| Nr-ar-lbd | 0.006 |
| Nr-ahr | 0.032 |
| Nr-aromatase | 0.859 |
| Nr-er | 0.094 |
| Nr-er-lbd | 0.4 |
| Nr-ppar-gamma | 0.154 |
| Sr-are | 0.706 |
| Sr-atad5 | 0.003 |
| Sr-hse | 0.449 |
| Sr-mmp | 0.618 |
| Sr-p53 | 0.554 |
| Vol | 421.173 |
| Dense | 1.04 |
| Flex | 0.261 |
| Nstereo | 0 |
| Nongenotoxic carcinogenicity | 0 |
| Ld50 oral | 0 |
| Genotoxic carcinogenicity mutagenicity | 0 |
| Surechembl | 0 |
| Nonbiodegradable | 1 |
| Skin sensitization | 1 |
| Acute aquatic toxicity | 0 |
| Toxicophores | 3 |
| Qed | 0.715 |
| Synth | 2.807 |
| Fsp3 | 0.667 |
| Mce-18 | 68.8 |
| Natural product-likeness | -1.712 |
| Alarm nmr | 1 |
| Bms | 0 |
| Chelating | 0 |
| Pfizer | 0 |
| Gsk | Rejected |
| Goldentriangle | Accepted |