| General Information | |
|---|---|
| ZINC ID | ZINC000013559255 |
| Molecular Weight (Da) | 453 |
| SMILES | CN/C(=N/S(=O)(=O)c1ccccc1)N1C[C@@H](c2ccccc2)C(c2ccc(Cl)cc2)=N1 |
| Molecular Formula | C23Cl1N4O2S1 |
| Action | Antagonist |
| Physicochemical Details | |
|---|---|
| Molar Refractivity | 122.842 |
| HBA | 4 |
| HBD | 0 |
| Rotatable Bonds | 6 |
| Heavy Atoms | 31 |
| LogP | 4.707 |
| Activity (Ki) in nM | 31.6228 |
| Polar Surface Area (PSA) | 82.51 |
| 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 | 0.964 |
| Pharmacokinetic Properties (SwissADME) | |
|---|---|
| Number of aromatic heavy atoms | 18 |
| Fraction csp3 | 0.13 |
| Ilogp | 4 |
| Xlogp3 | 4.73 |
| Wlogp | 4.43 |
| Mlogp | 3.82 |
| Silicos-it log p | 3.93 |
| Consensus log p | 4.18 |
| Esol log s | -5.66 |
| Esol solubility (mg/ml) | 0.000987 |
| Esol solubility (mol/l) | 0.00000218 |
| Esol class | Moderately |
| Ali log s | -6.19 |
| Ali solubility (mg/ml) | 0.000291 |
| Ali solubility (mol/l) | 0.00000064 |
| Ali class | Poorly sol |
| Silicos-it logsw | -8.35 |
| Silicos-it solubility (mg/ml) | 0.00000204 |
| Silicos-it solubility (mol/l) | 4.51E-09 |
| Silicos-it class | Poorly soluble |
| Pgp substrate | |
| Log kp (cm/s) | -5.7 |
| Lipinski number of violations | 0 |
| Ghose number of violations | 1 |
| Veber number of violations | 0 |
| Egan number of violations | 0 |
| Muegge number of violations | 0 |
| Bioavailability score | 0.55 |
| Pains number of alerts | 0 |
| Brenk number of alerts | 2 |
| Leadlikeness number of violations | 2 |
| Synthetic accessibility | 4.44 |
| Pharmacokinetic Properties (ADMETLab) | |
|---|---|
| Logs | -4.519 |
| Logd | 2.094 |
| Logp | 4.043 |
| F (20%) | 0.001 |
| F (30%) | 0.001 |
| Mdck | - |
| Ppb | 98.06% |
| Vdss | 1.026 |
| Fu | 3.31% |
| Cyp1a2-inh | 0.256 |
| Cyp1a2-sub | 0.871 |
| Cyp2c19-inh | 0.875 |
| Cyp2c19-sub | 0.947 |
| Cl | 0.411 |
| T12 | 0.06 |
| H-ht | 0.752 |
| Dili | 0.988 |
| Roa | 0.303 |
| Fdamdd | 0.524 |
| Skinsen | 0.072 |
| Ec | 0.003 |
| Ei | 0.006 |
| Respiratory | 0.898 |
| Bcf | 0.58 |
| Igc50 | 4.555 |
| Lc50 | 4.736 |
| Lc50dm | 4.518 |
| Nr-ar | 0.004 |
| Nr-ar-lbd | 0.176 |
| Nr-ahr | 0.339 |
| Nr-aromatase | 0.037 |
| Nr-er | 0.818 |
| Nr-er-lbd | 0.014 |
| Nr-ppar-gamma | 0.462 |
| Sr-are | 0.286 |
| Sr-atad5 | 0.006 |
| Sr-hse | 0.005 |
| Sr-mmp | 0.943 |
| Sr-p53 | 0.109 |
| Vol | 438.425 |
| Dense | 1.031 |
| Flex | 0.231 |
| Nstereo | 1 |
| Nongenotoxic carcinogenicity | 1 |
| Ld50 oral | 0 |
| Genotoxic carcinogenicity mutagenicity | 0 |
| Surechembl | 0 |
| Nonbiodegradable | 1 |
| Skin sensitization | 1 |
| Acute aquatic toxicity | - |
| Toxicophores | 1 |
| Qed | 0.478 |
| Synth | 2.965 |
| Fsp3 | 0.13 |
| Mce-18 | 72.538 |
| Natural product-likeness | -0.833 |
| Alarm nmr | 1 |
| Bms | 0 |
| Chelating | 0 |
| Pfizer | - |
| Gsk | Rejected |
| Goldentriangle | Accepted |