| General Information | |
|---|---|
| ZINC ID | ZINC000095591782 |
| Molecular Weight (Da) | 443 |
| SMILES | CCN(CC)c1ccc(CN(C2CCCCC2)S(=O)(=O)c2ccc(C(C)C)cc2)cc1 |
| Molecular Formula | C26N2O2S1 |
| Action | Inverse Agonist |
| Physicochemical Details | |
|---|---|
| Molar Refractivity | 131.751 |
| HBA | 2 |
| HBD | 0 |
| Rotatable Bonds | 9 |
| Heavy Atoms | 31 |
| LogP | 6.443 |
| Activity (Ki) in nM | 54.954 |
| 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 | 0 |
| Glucocorticoid receptor binding | - |
| Thyroid receptor binding | - |
| Androgen receptor binding | + |
| Plasma protein binding | 1.10540211 |
| Pharmacokinetic Properties (SwissADME) | |
|---|---|
| Number of aromatic heavy atoms | 12 |
| Fraction csp3 | 0.54 |
| Ilogp | 4.14 |
| Xlogp3 | 6.36 |
| Wlogp | 7.11 |
| Mlogp | 4.21 |
| Silicos-it log p | 4.62 |
| Consensus log p | 5.29 |
| Esol log s | -6.28 |
| Esol solubility (mg/ml) | 0.00023 |
| Esol solubility (mol/l) | 0.00000052 |
| Esol class | Poorly sol |
| Ali log s | -7.18 |
| Ali solubility (mg/ml) | 0.0000292 |
| Ali solubility (mol/l) | 6.61E-08 |
| Ali class | Poorly sol |
| Silicos-it logsw | -7.64 |
| Silicos-it solubility (mg/ml) | 0.0000101 |
| Silicos-it solubility (mol/l) | 2.28E-08 |
| Silicos-it class | Poorly soluble |
| Pgp substrate | |
| Log kp (cm/s) | -4.48 |
| Lipinski number of violations | 1 |
| Ghose number of violations | 2 |
| 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 | 3.45 |
| Pharmacokinetic Properties (ADMETLab) | |
|---|---|
| Logs | -7.275 |
| Logd | 5.084 |
| Logp | 6.739 |
| F (20%) | 0.646 |
| F (30%) | 0.594 |
| Mdck | 8.96E-06 |
| Ppb | 0.9974 |
| Vdss | 0.821 |
| Fu | 0.0079 |
| Cyp1a2-inh | 0.161 |
| Cyp1a2-sub | 0.938 |
| Cyp2c19-inh | 0.82 |
| Cyp2c19-sub | 0.379 |
| Cl | 6.197 |
| T12 | 0.022 |
| H-ht | 0.88 |
| Dili | 0.978 |
| Roa | 0.233 |
| Fdamdd | 0.208 |
| Skinsen | 0.039 |
| Ec | 0.003 |
| Ei | 0.082 |
| Respiratory | 0.515 |
| Bcf | 1.587 |
| Igc50 | 5.273 |
| Lc50 | 6.05 |
| Lc50dm | 6.678 |
| Nr-ar | 0.001 |
| Nr-ar-lbd | 0.004 |
| Nr-ahr | 0.073 |
| Nr-aromatase | 0.988 |
| Nr-er | 0.5 |
| Nr-er-lbd | 0.176 |
| Nr-ppar-gamma | 0.007 |
| Sr-are | 0.829 |
| Sr-atad5 | 0.001 |
| Sr-hse | 0.795 |
| Sr-mmp | 0.917 |
| Sr-p53 | 0.043 |
| Vol | 474.847 |
| Dense | 0.931 |
| Flex | 0.45 |
| Nstereo | 0 |
| Nongenotoxic carcinogenicity | 0 |
| Ld50 oral | 0 |
| Genotoxic carcinogenicity mutagenicity | 4 |
| Surechembl | 0 |
| Nonbiodegradable | 1 |
| Skin sensitization | 0 |
| Acute aquatic toxicity | 0 |
| Toxicophores | 1 |
| Qed | 0.465 |
| Synth | 2.277 |
| Fsp3 | 0.538 |
| Mce-18 | 46 |
| Natural product-likeness | -1.447 |
| Alarm nmr | 2 |
| Bms | 0 |
| Chelating | 0 |
| Pfizer | 0 |
| Gsk | Rejected |
| Goldentriangle | Rejected |