| General Information | |
|---|---|
| ZINC ID/ Molecule Name | ZINC000084670522 |
| Molecular Weight (Da) | 618 |
| SMILES | Cc1c(C(=O)N2CCC(NS(C)(=O)=O)(c3ccccc3)CC2)nn(-c2ccc(Cl)cc2Cl)c1-c1ccc(Cl)cc1 |
| Molecular Formula | C29Cl3N4O3S1 |
| Action | Antagonist |
| Physicochemical Details | |
|---|---|
| ZINC ID/ Molecule Name | ZINC000084670522 |
| Molar Refractivity | 160.418 |
| HBA | 4 |
| HBD | 1 |
| Rotatable Bonds | 6 |
| Heavy Atoms | 40 |
| LogP | 6.25 |
| Activity (Ki) in nM | 7.2444 |
| Polar Surface Area (PSA) | 92.68 |
| Pharmacokinetic Properties | |
|---|---|
| ZINC ID/ Molecule Name | ZINC000084670522 |
| 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 | - |
| Oatp2b1 inhibitor | - |
| Oatp1b1 inhibitor | + |
| Oatp1b3 inhibitor | + |
| Mate1 inhibitor | - |
| Oct2 inhibitor | - |
| Bsep inhibitor | + |
| 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 | 1.064 |
| Pharmacokinetic Properties | |
|---|---|
| Number of aromatic heavy atoms | 23 |
| Fraction csp3 | 0.24 |
| Ilogp | 3.91 |
| Xlogp3 | 6.54 |
| Wlogp | 7.08 |
| Mlogp | 4.49 |
| Silicos-it log p | 5.55 |
| Consensus log p | 5.51 |
| Esol log s | -7.76 |
| Esol solubility (mg/ml) | 0.0000109 |
| Esol solubility (mol/l) | 1.76E-08 |
| Esol class | Poorly sol |
| Ali log s | -8.28 |
| Ali solubility (mg/ml) | 0.00000321 |
| Ali solubility (mol/l) | 5.20E-09 |
| Ali class | Poorly sol |
| Silicos-it logsw | -10.9 |
| Silicos-it solubility (mg/ml) | 7.85E-09 |
| Silicos-it solubility (mol/l) | 1.27E-11 |
| Silicos-it class | Insoluble |
| Pgp substrate | |
| Log kp (cm/s) | -5.43 |
| Lipinski number of violations | 2 |
| Ghose number of violations | 3 |
| Veber number of violations | 0 |
| Egan number of violations | 1 |
| Muegge number of violations | 2 |
| Bioavailability score | 0.17 |
| Pains number of alerts | 0 |
| Brenk number of alerts | 0 |
| Leadlikeness number of violations | 2 |
| Synthetic accessibility | 3.93 |
| Pharmacokinetic Properties | |
|---|---|
| Logs | -6.859 |
| Logd | 4.301 |
| Logp | 5.6 |
| F (20%) | 0.001 |
| F (30%) | 0.002 |
| Mdck | - |
| Ppb | 96.88% |
| Vdss | 0.513 |
| Fu | 2.29% |
| Cyp1a2-inh | 0.203 |
| Cyp1a2-sub | 0.617 |
| Cyp2c19-inh | 0.893 |
| Cyp2c19-sub | 0.192 |
| Cl | 3.437 |
| T12 | 0.011 |
| H-ht | 0.531 |
| Dili | 0.964 |
| Roa | 0.802 |
| Fdamdd | 0.637 |
| Skinsen | 0.041 |
| Ec | 0.003 |
| Ei | 0.007 |
| Respiratory | 0.152 |
| Bcf | 2.49 |
| Igc50 | 4.953 |
| Lc50 | 5.863 |
| Lc50dm | 5.481 |
| Nr-ar | 0.009 |
| Nr-ar-lbd | 0.018 |
| Nr-ahr | 0.775 |
| Nr-aromatase | 0.593 |
| Nr-er | 0.565 |
| Nr-er-lbd | 0.016 |
| Nr-ppar-gamma | 0.117 |
| Sr-are | 0.9 |
| Sr-atad5 | 0.038 |
| Sr-hse | 0.057 |
| Sr-mmp | 0.899 |
| Sr-p53 | 0.898 |
| Vol | 570.22 |
| Dense | 1.08 |
| Flex | 0.219 |
| Nstereo | 0 |
| Nongenotoxic carcinogenicity | 1 |
| Ld50 oral | 0 |
| Genotoxic carcinogenicity mutagenicity | 0 |
| Surechembl | 0 |
| Nonbiodegradable | 1 |
| Skin sensitization | 0 |
| Acute aquatic toxicity | - |
| Toxicophores | 1 |
| Qed | 0.268 |
| Synth | 2.814 |
| Fsp3 | 0.241 |
| Mce-18 | 75.167 |
| Natural product-likeness | -1.309 |
| Alarm nmr | 1 |
| Bms | 0 |
| Chelating | 0 |
| Pfizer | - |
| Gsk | Rejected |
| Goldentriangle | Rejected |