| General Information | |
|---|---|
| ZINC ID/ Molecule Name | ZINC000049071728 |
| Molecular Weight (Da) | 483 |
| SMILES | CC(C)C(=O)c1oc2nc(-c3ccccc3Cl)c(-c3ccc(Cl)cc3)cc2c1NC(=O)CO |
| Molecular Formula | C25Cl2N2O4 |
| Action | Inverse Agonist |
| Physicochemical Details | |
|---|---|
| ZINC ID/ Molecule Name | ZINC000049071728 |
| Molar Refractivity | 125.723 |
| HBA | 5 |
| HBD | 2 |
| Rotatable Bonds | 6 |
| Heavy Atoms | 33 |
| LogP | 5.755 |
| Activity (Ki) in nM | 5128.614 |
| Polar Surface Area (PSA) | 92.43 |
| Pharmacokinetic Properties | |
|---|---|
| ZINC ID/ Molecule Name | ZINC000049071728 |
| 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 | 0.863 |
| Pharmacokinetic Properties | |
|---|---|
| Number of aromatic heavy atoms | 21 |
| Fraction csp3 | 0.16 |
| Ilogp | 3.31 |
| Xlogp3 | 6.27 |
| Wlogp | 6.05 |
| Mlogp | 3.21 |
| Silicos-it log p | 6.29 |
| Consensus log p | 5.02 |
| Esol log s | -6.8 |
| Esol solubility (mg/ml) | 0.0000774 |
| Esol solubility (mol/l) | 0.00000016 |
| Esol class | Poorly sol |
| Ali log s | -8 |
| Ali solubility (mg/ml) | 0.00000485 |
| Ali solubility (mol/l) | 0.00000001 |
| Ali class | Poorly sol |
| Silicos-it logsw | -9.62 |
| Silicos-it solubility (mg/ml) | 0.00000011 |
| Silicos-it solubility (mol/l) | 2.38E-10 |
| Silicos-it class | Poorly soluble |
| Pgp substrate | |
| Log kp (cm/s) | -4.8 |
| Lipinski number of violations | 0 |
| 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 | 3.92 |
| Pharmacokinetic Properties | |
|---|---|
| Logs | -5.989 |
| Logd | 4.179 |
| Logp | 5.444 |
| F (20%) | 0.002 |
| F (30%) | 0.027 |
| Mdck | 1.29E-05 |
| Ppb | 1.0109 |
| Vdss | 0.842 |
| Fu | 0.0071 |
| Cyp1a2-inh | 0.843 |
| Cyp1a2-sub | 0.354 |
| Cyp2c19-inh | 0.919 |
| Cyp2c19-sub | 0.066 |
| Cl | 2.104 |
| T12 | 0.247 |
| H-ht | 0.964 |
| Dili | 0.987 |
| Roa | 0.254 |
| Fdamdd | 0.037 |
| Skinsen | 0.053 |
| Ec | 0.003 |
| Ei | 0.013 |
| Respiratory | 0.678 |
| Bcf | 2.027 |
| Igc50 | 5.069 |
| Lc50 | 6.684 |
| Lc50dm | 5.323 |
| Nr-ar | 0.016 |
| Nr-ar-lbd | 0.521 |
| Nr-ahr | 0.979 |
| Nr-aromatase | 0.924 |
| Nr-er | 0.485 |
| Nr-er-lbd | 0.445 |
| Nr-ppar-gamma | 0.964 |
| Sr-are | 0.935 |
| Sr-atad5 | 0.86 |
| Sr-hse | 0.509 |
| Sr-mmp | 0.92 |
| Sr-p53 | 0.961 |
| Vol | 462.669 |
| Dense | 1.042 |
| Flex | 0.292 |
| Nstereo | 0 |
| Nongenotoxic carcinogenicity | 1 |
| Ld50 oral | 0 |
| Genotoxic carcinogenicity mutagenicity | 1 |
| Surechembl | 0 |
| Nonbiodegradable | 3 |
| Skin sensitization | 5 |
| Acute aquatic toxicity | 1 |
| Toxicophores | 2 |
| Qed | 0.317 |
| Synth | 2.712 |
| Fsp3 | 0.16 |
| Mce-18 | 25 |
| Natural product-likeness | -0.575 |
| Alarm nmr | 0 |
| Bms | 0 |
| Chelating | 0 |
| Pfizer | 1 |
| Gsk | Rejected |
| Goldentriangle | Accepted |