| General Information | |
|---|---|
| ZINC ID | ZINC000028955307 |
| Molecular Weight (Da) | 432 |
| SMILES | CCCCN(C)C(=O)c1ccc2c(c1)c1c(n2S(=O)(=O)CC)CN(C2CCCC2)C1 |
| Molecular Formula | C23N3O3S1 |
| Action | Agonist |
| Physicochemical Details | |
|---|---|
| Molar Refractivity | 118.697 |
| HBA | 3 |
| HBD | 0 |
| Rotatable Bonds | 7 |
| Heavy Atoms | 30 |
| LogP | 4.213 |
| Activity (Ki) in nM | 3.981 |
| Polar Surface Area (PSA) | 71 |
| 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 | 0 |
| Glucocorticoid receptor binding | + |
| Thyroid receptor binding | - |
| Androgen receptor binding | + |
| Plasma protein binding | 0.35514569 |
| Pharmacokinetic Properties (SwissADME) | |
|---|---|
| Number of aromatic heavy atoms | 9 |
| Fraction csp3 | 0.61 |
| Ilogp | 3.6 |
| Xlogp3 | 3.46 |
| Wlogp | 4.37 |
| Mlogp | 3.43 |
| Silicos-it log p | 2.95 |
| Consensus log p | 3.56 |
| Esol log s | -4.39 |
| Esol solubility (mg/ml) | 0.0176 |
| Esol solubility (mol/l) | 0.0000408 |
| Esol class | Moderately |
| Ali log s | -4.63 |
| Ali solubility (mg/ml) | 0.0101 |
| Ali solubility (mol/l) | 0.0000233 |
| Ali class | Moderately |
| Silicos-it logsw | -5.39 |
| Silicos-it solubility (mg/ml) | 0.00177 |
| Silicos-it solubility (mol/l) | 0.0000041 |
| Silicos-it class | Moderately soluble |
| Pgp substrate | |
| Log kp (cm/s) | -6.48 |
| 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 | 4.1 |
| Pharmacokinetic Properties (ADMETLab) | |
|---|---|
| Logs | -3.963 |
| Logd | 3.512 |
| Logp | 3.691 |
| F (20%) | 0.106 |
| F (30%) | 0.343 |
| Mdck | 1.69E-05 |
| Ppb | 0.515 |
| Vdss | 1.798 |
| Fu | 0.5723 |
| Cyp1a2-inh | 0.097 |
| Cyp1a2-sub | 0.746 |
| Cyp2c19-inh | 0.386 |
| Cyp2c19-sub | 0.907 |
| Cl | 5.448 |
| T12 | 0.44 |
| H-ht | 0.956 |
| Dili | 0.808 |
| Roa | 0.109 |
| Fdamdd | 0.941 |
| Skinsen | 0.101 |
| Ec | 0.003 |
| Ei | 0.01 |
| Respiratory | 0.194 |
| Bcf | 1.189 |
| Igc50 | 4.291 |
| Lc50 | 5.457 |
| Lc50dm | 4.132 |
| Nr-ar | 0.005 |
| Nr-ar-lbd | 0.004 |
| Nr-ahr | 0.152 |
| Nr-aromatase | 0.784 |
| Nr-er | 0.143 |
| Nr-er-lbd | 0.711 |
| Nr-ppar-gamma | 0.225 |
| Sr-are | 0.554 |
| Sr-atad5 | 0.004 |
| Sr-hse | 0.635 |
| Sr-mmp | 0.36 |
| Sr-p53 | 0.832 |
| Vol | 436.826 |
| Dense | 0.987 |
| Flex | 0.364 |
| Nstereo | 0 |
| Nongenotoxic carcinogenicity | 0 |
| Ld50 oral | 0 |
| Genotoxic carcinogenicity mutagenicity | 0 |
| Surechembl | 0 |
| Nonbiodegradable | 1 |
| Skin sensitization | 0 |
| Acute aquatic toxicity | 0 |
| Toxicophores | 2 |
| Qed | 0.665 |
| Synth | 2.818 |
| Fsp3 | 0.609 |
| Mce-18 | 59.459 |
| Natural product-likeness | -1.12 |
| Alarm nmr | 1 |
| Bms | 0 |
| Chelating | 0 |
| Pfizer | 0 |
| Gsk | Rejected |
| Goldentriangle | Accepted |