| General Information | |
|---|---|
| ZINC ID | ZINC000072108499 |
| Molecular Weight (Da) | 337 |
| SMILES | CCS(=O)(=O)c1ccc2c(c1)nc(C(C)(C)C)n2CCN(C)C |
| Molecular Formula | C17N3O2S1 |
| Action | Agonist |
| Physicochemical Details | |
|---|---|
| Molar Refractivity | 93.346 |
| HBA | 3 |
| HBD | 0 |
| Rotatable Bonds | 6 |
| Heavy Atoms | 23 |
| LogP | 3.327 |
| Activity (Ki) in nM | 38.905 |
| 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 | 0.29855957 |
| Pharmacokinetic Properties (SwissADME) | |
|---|---|
| Number of aromatic heavy atoms | 9 |
| Fraction csp3 | 0.59 |
| Ilogp | 2.99 |
| Xlogp3 | 2.72 |
| Wlogp | 3.77 |
| Mlogp | 2.15 |
| Silicos-it log p | 2.27 |
| Consensus log p | 2.78 |
| Esol log s | -3.54 |
| Esol solubility (mg/ml) | 9.74E-02 |
| Esol solubility (mol/l) | 2.89E-04 |
| Esol class | Soluble |
| Ali log s | -3.71 |
| Ali solubility (mg/ml) | 6.60E-02 |
| Ali solubility (mol/l) | 1.95E-04 |
| Ali class | Soluble |
| Silicos-it logsw | -4.9 |
| Silicos-it solubility (mg/ml) | 4.23E-03 |
| Silicos-it solubility (mol/l) | 1.25E-05 |
| Silicos-it class | Moderately soluble |
| Pgp substrate | |
| Log kp (cm/s) | -6.43 |
| 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 | 3.14 |
| Pharmacokinetic Properties (ADMETLab) | |
|---|---|
| Logs | -2.049 |
| Logd | 1.833 |
| Logp | 2.016 |
| F (20%) | 0.018 |
| F (30%) | 0.007 |
| Mdck | 1.34E-05 |
| Ppb | 0.4636 |
| Vdss | 2.128 |
| Fu | 0.7343 |
| Cyp1a2-inh | 0.081 |
| Cyp1a2-sub | 0.87 |
| Cyp2c19-inh | 0.05 |
| Cyp2c19-sub | 0.963 |
| Cl | 5.389 |
| T12 | 0.091 |
| H-ht | 0.266 |
| Dili | 0.879 |
| Roa | 0.509 |
| Fdamdd | 0.732 |
| Skinsen | 0.113 |
| Ec | 0.003 |
| Ei | 0.01 |
| Respiratory | 0.767 |
| Bcf | 0.59 |
| Igc50 | 2.998 |
| Lc50 | 3.732 |
| Lc50dm | 3.922 |
| Nr-ar | 0.015 |
| Nr-ar-lbd | 0.002 |
| Nr-ahr | 0.012 |
| Nr-aromatase | 0.005 |
| Nr-er | 0.287 |
| Nr-er-lbd | 0.012 |
| Nr-ppar-gamma | 0.006 |
| Sr-are | 0.129 |
| Sr-atad5 | 0.003 |
| Sr-hse | 0.006 |
| Sr-mmp | 0.041 |
| Sr-p53 | 0.008 |
| Vol | 344.009 |
| Dense | 0.98 |
| Flex | 12 |
| Nstereo | 0.5 |
| Nongenotoxic carcinogenicity | 0 |
| Ld50 oral | 0 |
| Genotoxic carcinogenicity mutagenicity | 0 |
| Surechembl | 0 |
| Nonbiodegradable | 0 |
| Skin sensitization | 2 |
| Acute aquatic toxicity | 2 |
| Toxicophores | 0 |
| Qed | 3 |
| Synth | 0.842 |
| Fsp3 | 2.449 |
| Mce-18 | 0.588 |
| Natural product-likeness | 18 |
| Alarm nmr | -2.03 |
| Bms | 1 |
| Chelating | 0 |
| Pfizer | 2 |
| Gsk | Accepted |
| Goldentriangle | Accepted |