| General Information | |
|---|---|
| ZINC ID | ZINC000043061786 |
| Molecular Weight (Da) | 325 |
| SMILES | CC(C)(C)Cc1nc2c(n1CC1CC1)CCN(S(C)(=O)=O)C2 |
| Molecular Formula | C16N3O2S1 |
| Action | Agonist |
| Physicochemical Details | |
|---|---|
| Molar Refractivity | 87.387 |
| HBA | 3 |
| HBD | 0 |
| Rotatable Bonds | 5 |
| Heavy Atoms | 22 |
| LogP | 1.959 |
| Activity (Ki) in nM | 436.516 |
| Polar Surface Area (PSA) | 63.58 |
| 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 | 0.30191683 |
| Pharmacokinetic Properties (SwissADME) | |
|---|---|
| Number of aromatic heavy atoms | 5 |
| Fraction csp3 | 0.81 |
| Ilogp | 2.59 |
| Xlogp3 | 1.9 |
| Wlogp | 2.68 |
| Mlogp | 1.31 |
| Silicos-it log p | 2.01 |
| Consensus log p | 2.1 |
| Esol log s | -2.89 |
| Esol solubility (mg/ml) | 4.16E-01 |
| Esol solubility (mol/l) | 1.28E-03 |
| Esol class | Soluble |
| Ali log s | -2.86 |
| Ali solubility (mg/ml) | 4.51E-01 |
| Ali solubility (mol/l) | 1.39E-03 |
| Ali class | Soluble |
| Silicos-it logsw | -3.48 |
| Silicos-it solubility (mg/ml) | 1.07E-01 |
| Silicos-it solubility (mol/l) | 3.28E-04 |
| Silicos-it class | Soluble |
| Pgp substrate | |
| Log kp (cm/s) | -6.94 |
| 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 | 0 |
| Synthetic accessibility | 3.52 |
| Pharmacokinetic Properties (ADMETLab) | |
|---|---|
| Logs | -2.808 |
| Logd | 2.271 |
| Logp | 2.343 |
| F (20%) | 0.148 |
| F (30%) | 0.012 |
| Mdck | 3.04E-05 |
| Ppb | 0.5331 |
| Vdss | 2.757 |
| Fu | 0.5767 |
| Cyp1a2-inh | 0.067 |
| Cyp1a2-sub | 0.121 |
| Cyp2c19-inh | 0.855 |
| Cyp2c19-sub | 0.647 |
| Cl | 9.781 |
| T12 | 0.647 |
| H-ht | 0.863 |
| Dili | 0.706 |
| Roa | 0.376 |
| Fdamdd | 0.924 |
| Skinsen | 0.052 |
| Ec | 0.003 |
| Ei | 0.009 |
| Respiratory | 0.916 |
| Bcf | 1.344 |
| Igc50 | 2.647 |
| Lc50 | 4.041 |
| Lc50dm | 3.825 |
| Nr-ar | 0.001 |
| Nr-ar-lbd | 0.003 |
| Nr-ahr | 0.132 |
| Nr-aromatase | 0.119 |
| Nr-er | 0.033 |
| Nr-er-lbd | 0.098 |
| Nr-ppar-gamma | 0.059 |
| Sr-are | 0.551 |
| Sr-atad5 | 0.002 |
| Sr-hse | 0.419 |
| Sr-mmp | 0.035 |
| Sr-p53 | 0.06 |
| Vol | 323.43 |
| Dense | 1.005 |
| Flex | 15 |
| Nstereo | 0.333 |
| Nongenotoxic carcinogenicity | 0 |
| Ld50 oral | 0 |
| Genotoxic carcinogenicity mutagenicity | 0 |
| Surechembl | 0 |
| Nonbiodegradable | 0 |
| Skin sensitization | 1 |
| Acute aquatic toxicity | 0 |
| Toxicophores | 0 |
| Qed | 1 |
| Synth | 0.853 |
| Fsp3 | 2.934 |
| Mce-18 | 0.812 |
| Natural product-likeness | 50.69 |
| Alarm nmr | -1.295 |
| Bms | 1 |
| Chelating | 0 |
| Pfizer | 0 |
| Gsk | Accepted |
| Goldentriangle | Accepted |