| General Information | |
|---|---|
| ZINC ID | ZINC000095580939 |
| Molecular Weight (Da) | 435 |
| SMILES | CCCCCCCN(Cc1ccc(N(CC)CC)cc1)S(=O)(=O)c1ccc(F)cc1 |
| Molecular Formula | C24F1N2O2S1 |
| Action | Inverse Agonist |
| Physicochemical Details | |
|---|---|
| Molar Refractivity | 124.439 |
| HBA | 2 |
| HBD | 0 |
| Rotatable Bonds | 13 |
| Heavy Atoms | 30 |
| LogP | 6.293 |
| Activity (Ki) in nM | 1096.478 |
| 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 | 0.96626287 |
| Pharmacokinetic Properties (SwissADME) | |
|---|---|
| Number of aromatic heavy atoms | 12 |
| Fraction csp3 | 0.5 |
| Ilogp | 4.12 |
| Xlogp3 | 6.4 |
| Wlogp | 7.18 |
| Mlogp | 4.56 |
| Silicos-it log p | 5.1 |
| Consensus log p | 5.47 |
| Esol log s | -6 |
| Esol solubility (mg/ml) | 4.30E-04 |
| Esol solubility (mol/l) | 9.90E-07 |
| Esol class | Poorly sol |
| Ali log s | -7.22 |
| Ali solubility (mg/ml) | 2.61E-05 |
| Ali solubility (mol/l) | 6.01E-08 |
| Ali class | Poorly sol |
| Silicos-it logsw | -8.49 |
| Silicos-it solubility (mg/ml) | 1.42E-06 |
| Silicos-it solubility (mol/l) | 3.27E-09 |
| Silicos-it class | Poorly soluble |
| Pgp substrate | |
| Log kp (cm/s) | -4.41 |
| Lipinski number of violations | 1 |
| Ghose number of violations | 1 |
| Veber number of violations | 1 |
| 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 | 3.36 |
| Pharmacokinetic Properties (ADMETLab) | |
|---|---|
| Logs | -7.243 |
| Logd | 4.91 |
| Logp | 6.545 |
| F (20%) | 0.44 |
| F (30%) | 0.322 |
| Mdck | 9.92E-06 |
| Ppb | 0.9958 |
| Vdss | 0.871 |
| Fu | 0.0092 |
| Cyp1a2-inh | 0.285 |
| Cyp1a2-sub | 0.861 |
| Cyp2c19-inh | 0.852 |
| Cyp2c19-sub | 0.114 |
| Cl | 9.617 |
| T12 | 0.018 |
| H-ht | 0.834 |
| Dili | 0.98 |
| Roa | 0.415 |
| Fdamdd | 0.376 |
| Skinsen | 0.046 |
| Ec | 0.004 |
| Ei | 0.165 |
| Respiratory | 0.74 |
| Bcf | 1.413 |
| Igc50 | 5.256 |
| Lc50 | 6.064 |
| Lc50dm | 7.012 |
| Nr-ar | 0.002 |
| Nr-ar-lbd | 0.012 |
| Nr-ahr | 0.181 |
| Nr-aromatase | 0.983 |
| Nr-er | 0.388 |
| Nr-er-lbd | 0.061 |
| Nr-ppar-gamma | 0.069 |
| Sr-are | 0.821 |
| Sr-atad5 | 0.002 |
| Sr-hse | 0.686 |
| Sr-mmp | 0.922 |
| Sr-p53 | 0.033 |
| Vol | 454.879 |
| Dense | 0.955 |
| Flex | 14 |
| Nstereo | 0.929 |
| Nongenotoxic carcinogenicity | 0 |
| Ld50 oral | 1 |
| Genotoxic carcinogenicity mutagenicity | 0 |
| Surechembl | 4 |
| Nonbiodegradable | 0 |
| Skin sensitization | 2 |
| Acute aquatic toxicity | 0 |
| Toxicophores | 1 |
| Qed | 1 |
| Synth | 0.372 |
| Fsp3 | 2.164 |
| Mce-18 | 0.5 |
| Natural product-likeness | 15 |
| Alarm nmr | -1.58 |
| Bms | 2 |
| Chelating | 0 |
| Pfizer | 0 |
| Gsk | Rejected |
| Goldentriangle | Rejected |