| General Information | |
|---|---|
| ZINC ID | ZINC000095581013 |
| Molecular Weight (Da) | 467 |
| SMILES | CCN(CC)c1ccc(CN(C23CC4CC(CC(C4)C2)C3)S(=O)(=O)c2ccc(C)cc2)cc1 |
| Molecular Formula | C28N2O2S1 |
| Action | Inverse Agonist |
| Physicochemical Details | |
|---|---|
| Molar Refractivity | 137.203 |
| HBA | 2 |
| HBD | 0 |
| Rotatable Bonds | 8 |
| Heavy Atoms | 33 |
| LogP | 6.019 |
| Activity (Ki) in nM | 46.774 |
| Polar Surface Area (PSA) | 49 |
| 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 | 0.87038314 |
| Pharmacokinetic Properties (SwissADME) | |
|---|---|
| Number of aromatic heavy atoms | 12 |
| Fraction csp3 | 0.57 |
| Ilogp | 4.28 |
| Xlogp3 | 6.46 |
| Wlogp | 6.93 |
| Mlogp | 4.61 |
| Silicos-it log p | 4.54 |
| Consensus log p | 5.36 |
| Esol log s | -6.54 |
| Esol solubility (mg/ml) | 1.33E-04 |
| Esol solubility (mol/l) | 2.86E-07 |
| Esol class | Poorly sol |
| Ali log s | -7.28 |
| Ali solubility (mg/ml) | 2.43E-05 |
| Ali solubility (mol/l) | 5.20E-08 |
| Ali class | Poorly sol |
| Silicos-it logsw | -7.81 |
| Silicos-it solubility (mg/ml) | 7.19E-06 |
| Silicos-it solubility (mol/l) | 1.54E-08 |
| Silicos-it class | Poorly soluble |
| Pgp substrate | |
| Log kp (cm/s) | -4.56 |
| Lipinski number of violations | 1 |
| Ghose number of violations | 3 |
| Veber number of violations | 0 |
| Egan number of violations | 1 |
| Muegge number of violations | 1 |
| Bioavailability score | 0.55 |
| Pains number of alerts | 2 |
| Brenk number of alerts | 0 |
| Leadlikeness number of violations | 3 |
| Synthetic accessibility | 5.67 |
| Pharmacokinetic Properties (ADMETLab) | |
|---|---|
| Logs | -7.257 |
| Logd | 5.099 |
| Logp | 6.615 |
| F (20%) | 0.002 |
| F (30%) | 0.012 |
| Mdck | 1.40E-05 |
| Ppb | 0.9965 |
| Vdss | 0.937 |
| Fu | 0.0068 |
| Cyp1a2-inh | 0.086 |
| Cyp1a2-sub | 0.639 |
| Cyp2c19-inh | 0.806 |
| Cyp2c19-sub | 0.351 |
| Cl | 8.777 |
| T12 | 0.013 |
| H-ht | 0.826 |
| Dili | 0.963 |
| Roa | 0.049 |
| Fdamdd | 0.234 |
| Skinsen | 0.016 |
| Ec | 0.003 |
| Ei | 0.026 |
| Respiratory | 0.923 |
| Bcf | 2.816 |
| Igc50 | 5.058 |
| Lc50 | 5.951 |
| Lc50dm | 6.811 |
| Nr-ar | 0 |
| Nr-ar-lbd | 0.009 |
| Nr-ahr | 0.145 |
| Nr-aromatase | 0.977 |
| Nr-er | 0.333 |
| Nr-er-lbd | 0.098 |
| Nr-ppar-gamma | 0.016 |
| Sr-are | 0.858 |
| Sr-atad5 | 0.001 |
| Sr-hse | 0.879 |
| Sr-mmp | 0.888 |
| Sr-p53 | 0.021 |
| Vol | 492.326 |
| Dense | 0.947 |
| Flex | 26 |
| Nstereo | 0.308 |
| Nongenotoxic carcinogenicity | 0 |
| Ld50 oral | 0 |
| Genotoxic carcinogenicity mutagenicity | 0 |
| Surechembl | 4 |
| Nonbiodegradable | 0 |
| Skin sensitization | 1 |
| Acute aquatic toxicity | 0 |
| Toxicophores | 0 |
| Qed | 2 |
| Synth | 0.479 |
| Fsp3 | 3.789 |
| Mce-18 | 0.571 |
| Natural product-likeness | 73.636 |
| Alarm nmr | -0.999 |
| Bms | 2 |
| Chelating | 0 |
| Pfizer | 0 |
| Gsk | Rejected |
| Goldentriangle | Rejected |