| General Information | |
|---|---|
| ZINC ID | ZINC000045336135 |
| Molecular Weight (Da) | 511 |
| SMILES | O=S(=O)(NC[C@@H]1CC[C@@H](c2ccc(Cl)cc2Cl)N(c2ccc(Cl)cc2)C1)c1cccnc1 |
| Molecular Formula | C23Cl3N3O2S1 |
| Action | Antagonist |
| Physicochemical Details | |
|---|---|
| Molar Refractivity | 130.321 |
| HBA | 3 |
| HBD | 1 |
| Rotatable Bonds | 6 |
| Heavy Atoms | 32 |
| LogP | 5.562 |
| Activity (Ki) in nM | 6.0256 |
| Polar Surface Area (PSA) | 70.68 |
| 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 | 0.865 |
| Pharmacokinetic Properties (SwissADME) | |
|---|---|
| Number of aromatic heavy atoms | 18 |
| Fraction csp3 | 0.26 |
| Ilogp | 3.61 |
| Xlogp3 | 5.79 |
| Wlogp | 6.35 |
| Mlogp | 3.96 |
| Silicos-it log p | 4.53 |
| Consensus log p | 4.85 |
| Esol log s | -6.68 |
| Esol solubility (mg/ml) | 0.000108 |
| Esol solubility (mol/l) | 0.00000021 |
| Esol class | Poorly sol |
| Ali log s | -7.04 |
| Ali solubility (mg/ml) | 0.0000462 |
| Ali solubility (mol/l) | 9.04E-08 |
| Ali class | Poorly sol |
| Silicos-it logsw | -9.36 |
| Silicos-it solubility (mg/ml) | 0.00000022 |
| Silicos-it solubility (mol/l) | 4.36E-10 |
| Silicos-it class | Poorly soluble |
| Pgp substrate | |
| Log kp (cm/s) | -5.31 |
| Lipinski number of violations | 1 |
| Ghose number of violations | 3 |
| Veber number of violations | 0 |
| Egan number of violations | 1 |
| Muegge number of violations | 1 |
| Bioavailability score | 0.55 |
| Pains number of alerts | 0 |
| Brenk number of alerts | 0 |
| Leadlikeness number of violations | 2 |
| Synthetic accessibility | 3.95 |
| Pharmacokinetic Properties (ADMETLab) | |
|---|---|
| Logs | -6.366 |
| Logd | 4.5 |
| Logp | 6.123 |
| F (20%) | 0.001 |
| F (30%) | 0.215 |
| Mdck | - |
| Ppb | 98.78% |
| Vdss | 0.984 |
| Fu | 1.41% |
| Cyp1a2-inh | 0.745 |
| Cyp1a2-sub | 0.561 |
| Cyp2c19-inh | 0.959 |
| Cyp2c19-sub | 0.511 |
| Cl | 3.869 |
| T12 | 0.022 |
| H-ht | 0.968 |
| Dili | 0.99 |
| Roa | 0.288 |
| Fdamdd | 0.973 |
| Skinsen | 0.181 |
| Ec | 0.003 |
| Ei | 0.014 |
| Respiratory | 0.442 |
| Bcf | 2.278 |
| Igc50 | 5.136 |
| Lc50 | 6.187 |
| Lc50dm | 4.921 |
| Nr-ar | 0.024 |
| Nr-ar-lbd | 0.01 |
| Nr-ahr | 0.416 |
| Nr-aromatase | 0.957 |
| Nr-er | 0.187 |
| Nr-er-lbd | 0.005 |
| Nr-ppar-gamma | 0.003 |
| Sr-are | 0.686 |
| Sr-atad5 | 0.013 |
| Sr-hse | 0.369 |
| Sr-mmp | 0.837 |
| Sr-p53 | 0.434 |
| Vol | 463.123 |
| Dense | 1.099 |
| Flex | 0.231 |
| Nstereo | 2 |
| Nongenotoxic carcinogenicity | 1 |
| Ld50 oral | 0 |
| Genotoxic carcinogenicity mutagenicity | 1 |
| Surechembl | 0 |
| Nonbiodegradable | 2 |
| Skin sensitization | 0 |
| Acute aquatic toxicity | - |
| Toxicophores | 1 |
| Qed | 0.443 |
| Synth | 3.158 |
| Fsp3 | 0.261 |
| Mce-18 | 80.276 |
| Natural product-likeness | -1.509 |
| Alarm nmr | 2 |
| Bms | 0 |
| Chelating | 0 |
| Pfizer | - |
| Gsk | Rejected |
| Goldentriangle | Rejected |