| General Information | |
|---|---|
| ZINC ID | ZINC000040940211 |
| Molecular Weight (Da) | 505 |
| SMILES | O=C(NCc1cccc(Cl)c1)c1ccc2c(c1)N=C(c1ccc(F)cc1)c1ccccc1S2(=O)=O |
| Molecular Formula | C27Cl1F1N2O3S1 |
| Action | Inverse Agonist |
| Physicochemical Details | |
|---|---|
| Molar Refractivity | 133.95 |
| HBA | 4 |
| HBD | 1 |
| Rotatable Bonds | 4 |
| Heavy Atoms | 35 |
| LogP | 6.005 |
| Activity (Ki) in nM | 19.9526 |
| Polar Surface Area (PSA) | 83.98 |
| 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 | 1.04 |
| Pharmacokinetic Properties (SwissADME) | |
|---|---|
| Number of aromatic heavy atoms | 24 |
| Fraction csp3 | 0.04 |
| Ilogp | 3.56 |
| Xlogp3 | 5.36 |
| Wlogp | 6.69 |
| Mlogp | 4.79 |
| Silicos-it log p | 6.42 |
| Consensus log p | 5.36 |
| Esol log s | -6.52 |
| Esol solubility (mg/ml) | 0.000151 |
| Esol solubility (mol/l) | 0.00000029 |
| Esol class | Poorly sol |
| Ali log s | -6.88 |
| Ali solubility (mg/ml) | 0.0000671 |
| Ali solubility (mol/l) | 0.00000013 |
| Ali class | Poorly sol |
| Silicos-it logsw | -11.29 |
| Silicos-it solubility (mg/ml) | 2.56E-09 |
| Silicos-it solubility (mol/l) | 5.07E-12 |
| Silicos-it class | Insoluble |
| Pgp substrate | |
| Log kp (cm/s) | -5.57 |
| Lipinski number of violations | 2 |
| Ghose number of violations | 3 |
| Veber number of violations | 0 |
| Egan number of violations | 1 |
| Muegge number of violations | 1 |
| Bioavailability score | 0.17 |
| Pains number of alerts | 0 |
| Brenk number of alerts | 0 |
| Leadlikeness number of violations | 2 |
| Synthetic accessibility | 3.89 |
| Pharmacokinetic Properties (ADMETLab) | |
|---|---|
| Logs | -5.001 |
| Logd | 3.264 |
| Logp | 4.568 |
| F (20%) | 0.001 |
| F (30%) | 0.004 |
| Mdck | - |
| Ppb | 101.04% |
| Vdss | 0.412 |
| Fu | 0.54% |
| Cyp1a2-inh | 0.352 |
| Cyp1a2-sub | 0.701 |
| Cyp2c19-inh | 0.899 |
| Cyp2c19-sub | 0.124 |
| Cl | 0.851 |
| T12 | 0.031 |
| H-ht | 0.42 |
| Dili | 0.989 |
| Roa | 0.275 |
| Fdamdd | 0.996 |
| Skinsen | 0.019 |
| Ec | 0.003 |
| Ei | 0.007 |
| Respiratory | 0.015 |
| Bcf | 1.037 |
| Igc50 | 4.924 |
| Lc50 | 4.907 |
| Lc50dm | 5.649 |
| Nr-ar | 0.007 |
| Nr-ar-lbd | 0.019 |
| Nr-ahr | 0.457 |
| Nr-aromatase | 0.229 |
| Nr-er | 0.298 |
| Nr-er-lbd | 0.007 |
| Nr-ppar-gamma | 0.07 |
| Sr-are | 0.6 |
| Sr-atad5 | 0.008 |
| Sr-hse | 0.004 |
| Sr-mmp | 0.891 |
| Sr-p53 | 0.028 |
| Vol | 484.007 |
| Dense | 1.041 |
| Flex | 0.156 |
| Nstereo | 0 |
| Nongenotoxic carcinogenicity | 1 |
| Ld50 oral | 0 |
| Genotoxic carcinogenicity mutagenicity | 0 |
| Surechembl | 0 |
| Nonbiodegradable | 1 |
| Skin sensitization | 1 |
| Acute aquatic toxicity | - |
| Toxicophores | 1 |
| Qed | 0.34 |
| Synth | 2.533 |
| Fsp3 | 0.037 |
| Mce-18 | 58 |
| Natural product-likeness | -1.453 |
| Alarm nmr | 1 |
| Bms | 0 |
| Chelating | 0 |
| Pfizer | - |
| Gsk | Rejected |
| Goldentriangle | Rejected |