| General Information | |
|---|---|
| ZINC ID | ZINC000095585371 |
| Molecular Weight (Da) | 471 |
| SMILES | CCN(CC)c1ccc(CN(C23CC4CC(CC(C4)C2)C3)S(=O)(=O)c2ccc(F)cc2)cc1 |
| Molecular Formula | C27F1N2O2S1 |
| Action | Inverse Agonist |
| Physicochemical Details | |
|---|---|
| Molar Refractivity | 132.378 |
| HBA | 2 |
| HBD | 0 |
| Rotatable Bonds | 8 |
| Heavy Atoms | 33 |
| LogP | 5.739 |
| Activity (Ki) in nM | 25.119 |
| 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 | 0.8622353 |
| Pharmacokinetic Properties (SwissADME) | |
|---|---|
| Number of aromatic heavy atoms | 12 |
| Fraction csp3 | 0.56 |
| Ilogp | 4.04 |
| Xlogp3 | 6.19 |
| Wlogp | 7.18 |
| Mlogp | 4.78 |
| Silicos-it log p | 4.43 |
| Consensus log p | 5.32 |
| Esol log s | -6.4 |
| Esol solubility (mg/ml) | 0.000188 |
| Esol solubility (mol/l) | 0.00000039 |
| Esol class | Poorly sol |
| Ali log s | -7 |
| Ali solubility (mg/ml) | 0.0000467 |
| Ali solubility (mol/l) | 9.92E-08 |
| Ali class | Poorly sol |
| Silicos-it logsw | -7.7 |
| Silicos-it solubility (mg/ml) | 0.00000939 |
| Silicos-it solubility (mol/l) | 0.00000002 |
| Silicos-it class | Poorly soluble |
| Pgp substrate | |
| Log kp (cm/s) | -4.78 |
| 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 | 5.59 |
| Pharmacokinetic Properties (ADMETLab) | |
|---|---|
| Logs | -7.219 |
| Logd | 4.945 |
| Logp | 6.376 |
| F (20%) | 0.001 |
| F (30%) | 0.002 |
| Mdck | 1.56E-05 |
| Ppb | 0.997 |
| Vdss | 0.923 |
| Fu | 0.0076 |
| Cyp1a2-inh | 0.104 |
| Cyp1a2-sub | 0.417 |
| Cyp2c19-inh | 0.792 |
| Cyp2c19-sub | 0.18 |
| Cl | 8.644 |
| T12 | 0.008 |
| H-ht | 0.936 |
| Dili | 0.957 |
| Roa | 0.063 |
| Fdamdd | 0.458 |
| Skinsen | 0.016 |
| Ec | 0.003 |
| Ei | 0.021 |
| Respiratory | 0.935 |
| Bcf | 2.568 |
| Igc50 | 5.005 |
| Lc50 | 5.874 |
| Lc50dm | 7.147 |
| Nr-ar | 0 |
| Nr-ar-lbd | 0.011 |
| Nr-ahr | 0.183 |
| Nr-aromatase | 0.977 |
| Nr-er | 0.33 |
| Nr-er-lbd | 0.067 |
| Nr-ppar-gamma | 0.027 |
| Sr-are | 0.856 |
| Sr-atad5 | 0.001 |
| Sr-hse | 0.825 |
| Sr-mmp | 0.88 |
| Sr-p53 | 0.011 |
| Vol | 481.098 |
| Dense | 0.977 |
| Flex | 0.308 |
| Nstereo | 0 |
| Nongenotoxic carcinogenicity | 1 |
| Ld50 oral | 0 |
| Genotoxic carcinogenicity mutagenicity | 4 |
| Surechembl | 0 |
| Nonbiodegradable | 2 |
| Skin sensitization | 0 |
| Acute aquatic toxicity | 1 |
| Toxicophores | 2 |
| Qed | 0.487 |
| Synth | 3.803 |
| Fsp3 | 0.556 |
| Mce-18 | 74.286 |
| Natural product-likeness | -1.15 |
| Alarm nmr | 2 |
| Bms | 0 |
| Chelating | 0 |
| Pfizer | 1 |
| Gsk | Rejected |
| Goldentriangle | Accepted |