| General Information | |
|---|---|
| ZINC ID | ZINC000095581748 |
| Molecular Weight (Da) | 427 |
| SMILES | CCN(CC)c1ccc(CN(c2ccc(C)cc2)S(=O)(=O)c2ccc(F)cc2)cc1 |
| Molecular Formula | C24F1N2O2S1 |
| Action | Inverse Agonist |
| Physicochemical Details | |
|---|---|
| Molar Refractivity | 121.582 |
| HBA | 2 |
| HBD | 0 |
| Rotatable Bonds | 8 |
| Heavy Atoms | 30 |
| LogP | 5.659 |
| Activity (Ki) in nM | 5.623 |
| 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 | 0.94913947 |
| Pharmacokinetic Properties (SwissADME) | |
|---|---|
| Number of aromatic heavy atoms | 18 |
| Fraction csp3 | 0.25 |
| Ilogp | 4.01 |
| Xlogp3 | 5.44 |
| Wlogp | 6.72 |
| Mlogp | 4.6 |
| Silicos-it log p | 4.31 |
| Consensus log p | 5.02 |
| Esol log s | -5.83 |
| Esol solubility (mg/ml) | 0.000634 |
| Esol solubility (mol/l) | 0.00000149 |
| Esol class | Moderately |
| Ali log s | -6.23 |
| Ali solubility (mg/ml) | 0.000254 |
| Ali solubility (mol/l) | 0.00000059 |
| Ali class | Poorly sol |
| Silicos-it logsw | -8.58 |
| Silicos-it solubility (mg/ml) | 0.00000112 |
| Silicos-it solubility (mol/l) | 2.62E-09 |
| Silicos-it class | Poorly soluble |
| Pgp substrate | |
| Log kp (cm/s) | -5.04 |
| Lipinski number of violations | 1 |
| Ghose number of violations | 1 |
| 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 | 3.21 |
| Pharmacokinetic Properties (ADMETLab) | |
|---|---|
| Logs | -7.288 |
| Logd | 4.43 |
| Logp | 5.848 |
| F (20%) | 0.003 |
| F (30%) | 0.006 |
| Mdck | 1.34E-05 |
| Ppb | 0.9982 |
| Vdss | 0.578 |
| Fu | 0.0093 |
| Cyp1a2-inh | 0.353 |
| Cyp1a2-sub | 0.845 |
| Cyp2c19-inh | 0.892 |
| Cyp2c19-sub | 0.285 |
| Cl | 6.508 |
| T12 | 0.035 |
| H-ht | 0.699 |
| Dili | 0.988 |
| Roa | 0.274 |
| Fdamdd | 0.316 |
| Skinsen | 0.061 |
| Ec | 0.003 |
| Ei | 0.045 |
| Respiratory | 0.769 |
| Bcf | 2.044 |
| Igc50 | 4.795 |
| Lc50 | 5.547 |
| Lc50dm | 7.04 |
| Nr-ar | 0.008 |
| Nr-ar-lbd | 0.023 |
| Nr-ahr | 0.232 |
| Nr-aromatase | 0.957 |
| Nr-er | 0.618 |
| Nr-er-lbd | 0.049 |
| Nr-ppar-gamma | 0.216 |
| Sr-are | 0.827 |
| Sr-atad5 | 0.004 |
| Sr-hse | 0.008 |
| Sr-mmp | 0.863 |
| Sr-p53 | 0.02 |
| Vol | 438.413 |
| Dense | 0.972 |
| Flex | 0.4 |
| Nstereo | 0 |
| Nongenotoxic carcinogenicity | 1 |
| Ld50 oral | 0 |
| Genotoxic carcinogenicity mutagenicity | 4 |
| Surechembl | 0 |
| Nonbiodegradable | 2 |
| Skin sensitization | 0 |
| Acute aquatic toxicity | 1 |
| Toxicophores | 1 |
| Qed | 0.486 |
| Synth | 2.087 |
| Fsp3 | 0.25 |
| Mce-18 | 20 |
| Natural product-likeness | -1.768 |
| Alarm nmr | 2 |
| Bms | 0 |
| Chelating | 0 |
| Pfizer | 1 |
| Gsk | Rejected |
| Goldentriangle | Accepted |