| General Information | |
|---|---|
| ZINC ID | ZINC000115886985 |
| Molecular Weight (Da) | 423 |
| SMILES | CN(C)CCn1c(CC(C)(C)C)nc2cc(S(=O)(=O)C3CN(CCO)C3)ccc21 |
| Molecular Formula | C21N4O3S1 |
| Action | Agonist |
| Physicochemical Details | |
|---|---|
| Molar Refractivity | 115.476 |
| HBA | 4 |
| HBD | 1 |
| Rotatable Bonds | 9 |
| Heavy Atoms | 29 |
| LogP | 2.459 |
| Activity (Ki) in nM | 19.055 |
| Polar Surface Area (PSA) | 87.05 |
| 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 | 0.49402928 |
| Pharmacokinetic Properties (SwissADME) | |
|---|---|
| Number of aromatic heavy atoms | 9 |
| Fraction csp3 | 0.67 |
| Ilogp | 3.42 |
| Xlogp3 | 1.86 |
| Wlogp | 2.34 |
| Mlogp | 1.46 |
| Silicos-it log p | 1.84 |
| Consensus log p | 2.18 |
| Esol log s | -3.27 |
| Esol solubility (mg/ml) | 2.28E-01 |
| Esol solubility (mol/l) | 5.40E-04 |
| Esol class | Soluble |
| Ali log s | -3.31 |
| Ali solubility (mg/ml) | 2.07E-01 |
| Ali solubility (mol/l) | 4.90E-04 |
| Ali class | Soluble |
| Silicos-it logsw | -4.62 |
| Silicos-it solubility (mg/ml) | 1.02E-02 |
| Silicos-it solubility (mol/l) | 2.40E-05 |
| Silicos-it class | Moderately soluble |
| Pgp substrate | |
| Log kp (cm/s) | -7.56 |
| 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 | 3.73 |
| Pharmacokinetic Properties (ADMETLab) | |
|---|---|
| Logs | -1.587 |
| Logd | 1.565 |
| Logp | 1.633 |
| F (20%) | 0.059 |
| F (30%) | 0.003 |
| Mdck | 9.44E-06 |
| Ppb | 0.5792 |
| Vdss | 1.568 |
| Fu | 0.619 |
| Cyp1a2-inh | 0.009 |
| Cyp1a2-sub | 0.084 |
| Cyp2c19-inh | 0.031 |
| Cyp2c19-sub | 0.952 |
| Cl | 6.561 |
| T12 | 0.26 |
| H-ht | 0.864 |
| Dili | 0.984 |
| Roa | 0.226 |
| Fdamdd | 0.693 |
| Skinsen | 0.09 |
| Ec | 0.003 |
| Ei | 0.007 |
| Respiratory | 0.512 |
| Bcf | 0.062 |
| Igc50 | 2.228 |
| Lc50 | 2.712 |
| Lc50dm | 3.419 |
| Nr-ar | 0.081 |
| Nr-ar-lbd | 0.003 |
| Nr-ahr | 0.017 |
| Nr-aromatase | 0.003 |
| Nr-er | 0.101 |
| Nr-er-lbd | 0.008 |
| Nr-ppar-gamma | 0.011 |
| Sr-are | 0.119 |
| Sr-atad5 | 0.005 |
| Sr-hse | 0.003 |
| Sr-mmp | 0.008 |
| Sr-p53 | 0.005 |
| Vol | 424.424 |
| Dense | 0.995 |
| Flex | 16 |
| Nstereo | 0.562 |
| 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 | 0.697 |
| Fsp3 | 2.79 |
| Mce-18 | 0.667 |
| Natural product-likeness | 49.943 |
| Alarm nmr | -1.534 |
| Bms | 1 |
| Chelating | 0 |
| Pfizer | 2 |
| Gsk | Accepted |
| Goldentriangle | Rejected |