| General Information | |
|---|---|
| ZINC ID | ZINC000095585138 |
| Molecular Weight (Da) | 453 |
| SMILES | CCN(CC)c1ccc(CN(C23CC4CC(CC(C4)C2)C3)S(=O)(=O)c2ccccc2)cc1 |
| Molecular Formula | C27N2O2S1 |
| Action | Inverse Agonist |
| Physicochemical Details | |
|---|---|
| Molar Refractivity | 132.162 |
| HBA | 2 |
| HBD | 0 |
| Rotatable Bonds | 8 |
| Heavy Atoms | 32 |
| LogP | 5.533 |
| Activity (Ki) in nM | 83.176 |
| 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 | 0.90488886 |
| Pharmacokinetic Properties (SwissADME) | |
|---|---|
| Number of aromatic heavy atoms | 12 |
| Fraction csp3 | 0.56 |
| Ilogp | 4.06 |
| Xlogp3 | 6.09 |
| Wlogp | 6.62 |
| Mlogp | 4.41 |
| Silicos-it log p | 4 |
| Consensus log p | 5.04 |
| Esol log s | -6.23 |
| Esol solubility (mg/ml) | 2.65E-04 |
| Esol solubility (mol/l) | 5.85E-07 |
| Esol class | Poorly sol |
| Ali log s | -6.9 |
| Ali solubility (mg/ml) | 5.70E-05 |
| Ali solubility (mol/l) | 1.26E-07 |
| Ali class | Poorly sol |
| Silicos-it logsw | -7.44 |
| Silicos-it solubility (mg/ml) | 1.65E-05 |
| Silicos-it solubility (mol/l) | 3.64E-08 |
| Silicos-it class | Poorly soluble |
| Pgp substrate | |
| Log kp (cm/s) | -4.74 |
| 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 | 5.51 |
| Pharmacokinetic Properties (ADMETLab) | |
|---|---|
| Logs | -7.063 |
| Logd | 4.929 |
| Logp | 6.255 |
| F (20%) | 0.002 |
| F (30%) | 0.006 |
| Mdck | 1.60E-05 |
| Ppb | 0.9905 |
| Vdss | 0.966 |
| Fu | 0.0076 |
| Cyp1a2-inh | 0.118 |
| Cyp1a2-sub | 0.286 |
| Cyp2c19-inh | 0.848 |
| Cyp2c19-sub | 0.216 |
| Cl | 9.026 |
| T12 | 0.018 |
| H-ht | 0.869 |
| Dili | 0.966 |
| Roa | 0.045 |
| Fdamdd | 0.276 |
| Skinsen | 0.019 |
| Ec | 0.003 |
| Ei | 0.036 |
| Respiratory | 0.944 |
| Bcf | 2.864 |
| Igc50 | 4.98 |
| Lc50 | 5.828 |
| Lc50dm | 6.744 |
| Nr-ar | 0 |
| Nr-ar-lbd | 0.011 |
| Nr-ahr | 0.253 |
| Nr-aromatase | 0.973 |
| Nr-er | 0.346 |
| Nr-er-lbd | 0.072 |
| Nr-ppar-gamma | 0.017 |
| Sr-are | 0.853 |
| Sr-atad5 | 0.001 |
| Sr-hse | 0.877 |
| Sr-mmp | 0.891 |
| Sr-p53 | 0.019 |
| Vol | 475.03 |
| Dense | 0.952 |
| 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 | 0.516 |
| Fsp3 | 3.761 |
| Mce-18 | 0.556 |
| Natural product-likeness | 71.81 |
| Alarm nmr | -0.968 |
| Bms | 2 |
| Chelating | 0 |
| Pfizer | 0 |
| Gsk | Rejected |
| Goldentriangle | Rejected |