| General Information | |
|---|---|
| ZINC ID | ZINC000028955179 |
| Molecular Weight (Da) | 492 |
| SMILES | CC1CCN(C(=O)c2ccc3c(c2)c2c(n3S(=O)(=O)c3ccccc3)CN(C3CCCC3)C2)CC1 |
| Molecular Formula | C28N3O3S1 |
| Action | Agonist |
| Physicochemical Details | |
|---|---|
| Molar Refractivity | 136.543 |
| HBA | 3 |
| HBD | 0 |
| Rotatable Bonds | 4 |
| Heavy Atoms | 35 |
| LogP | 5.281 |
| Activity (Ki) in nM | 15.488 |
| 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 | 0.94880443 |
| Pharmacokinetic Properties (SwissADME) | |
|---|---|
| Number of aromatic heavy atoms | 15 |
| Fraction csp3 | 0.46 |
| Ilogp | 4.46 |
| Xlogp3 | 4.68 |
| Wlogp | 5.02 |
| Mlogp | 4.5 |
| Silicos-it log p | 3.38 |
| Consensus log p | 4.41 |
| Esol log s | -5.82 |
| Esol solubility (mg/ml) | 0.000738 |
| Esol solubility (mol/l) | 0.0000015 |
| Esol class | Moderately |
| Ali log s | -5.9 |
| Ali solubility (mg/ml) | 0.000621 |
| Ali solubility (mol/l) | 0.00000126 |
| Ali class | Moderately |
| Silicos-it logsw | -6.61 |
| Silicos-it solubility (mg/ml) | 0.000122 |
| Silicos-it solubility (mol/l) | 0.00000024 |
| Silicos-it class | Poorly soluble |
| Pgp substrate | |
| Log kp (cm/s) | -5.98 |
| Lipinski number of violations | 1 |
| Ghose number of violations | 2 |
| 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 | 4.59 |
| Pharmacokinetic Properties (ADMETLab) | |
|---|---|
| Logs | -5.795 |
| Logd | 4.248 |
| Logp | 4.992 |
| F (20%) | 0.006 |
| F (30%) | 0.006 |
| Mdck | 2.16E-05 |
| Ppb | 0.8657 |
| Vdss | 1.126 |
| Fu | 0.094 |
| Cyp1a2-inh | 0.088 |
| Cyp1a2-sub | 0.582 |
| Cyp2c19-inh | 0.871 |
| Cyp2c19-sub | 0.467 |
| Cl | 4.03 |
| T12 | 0.096 |
| H-ht | 0.982 |
| Dili | 0.948 |
| Roa | 0.505 |
| Fdamdd | 0.952 |
| Skinsen | 0.041 |
| Ec | 0.003 |
| Ei | 0.009 |
| Respiratory | 0.219 |
| Bcf | 1.23 |
| Igc50 | 4.694 |
| Lc50 | 5.175 |
| Lc50dm | 3.763 |
| Nr-ar | 0.042 |
| Nr-ar-lbd | 0.014 |
| Nr-ahr | 0.164 |
| Nr-aromatase | 0.352 |
| Nr-er | 0.165 |
| Nr-er-lbd | 0.2 |
| Nr-ppar-gamma | 0.031 |
| Sr-are | 0.664 |
| Sr-atad5 | 0.004 |
| Sr-hse | 0.015 |
| Sr-mmp | 0.547 |
| Sr-p53 | 0.018 |
| Vol | 498.284 |
| Dense | 0.986 |
| Flex | 0.147 |
| Nstereo | 0 |
| Nongenotoxic carcinogenicity | 0 |
| Ld50 oral | 0 |
| Genotoxic carcinogenicity mutagenicity | 0 |
| Surechembl | 0 |
| Nonbiodegradable | 0 |
| Skin sensitization | 0 |
| Acute aquatic toxicity | 0 |
| Toxicophores | 2 |
| Qed | 0.515 |
| Synth | 2.644 |
| Fsp3 | 0.464 |
| Mce-18 | 85.317 |
| Natural product-likeness | -1.079 |
| Alarm nmr | 1 |
| Bms | 0 |
| Chelating | 0 |
| Pfizer | 0 |
| Gsk | Rejected |
| Goldentriangle | Accepted |