| General Information | |
|---|---|
| ZINC ID/ Molecule Name | ZINC000049889375 |
| Molecular Weight (Da) | 668 |
| SMILES | Clc1ccc(C2(c3nnc(-c4nn(-c5ccc(Cl)cc5Cl)c(-c5ccc(Br)cc5)c4Cn4cncn4)o3)CC2)cc1 |
| Molecular Formula | C29Br1Cl3N7O1 |
| Action | Antagonist |
| Physicochemical Details | |
|---|---|
| ZINC ID/ Molecule Name | ZINC000049889375 |
| Molar Refractivity | 167.391 |
| HBA | 6 |
| HBD | 0 |
| Rotatable Bonds | 7 |
| Heavy Atoms | 41 |
| LogP | 7.335 |
| Activity (Ki) in nM | 1047.129 |
| Polar Surface Area (PSA) | 87.45 |
| Pharmacokinetic Properties | |
|---|---|
| ZINC ID/ Molecule Name | ZINC000049889375 |
| 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 | 1.023 |
| Pharmacokinetic Properties | |
|---|---|
| Number of aromatic heavy atoms | 33 |
| Fraction csp3 | 0.14 |
| Ilogp | 4.95 |
| Xlogp3 | 7.58 |
| Wlogp | 7.97 |
| Mlogp | 6.14 |
| Silicos-it log p | 7.03 |
| Consensus log p | 6.73 |
| Esol log s | -8.89 |
| Esol solubility (mg/ml) | 0.00000086 |
| Esol solubility (mol/l) | 1.29E-09 |
| Esol class | Poorly sol |
| Ali log s | -9.25 |
| Ali solubility (mg/ml) | 0.00000037 |
| Ali solubility (mol/l) | 5.58E-10 |
| Ali class | Poorly sol |
| Silicos-it logsw | -12.63 |
| Silicos-it solubility (mg/ml) | 1.56E-10 |
| Silicos-it solubility (mol/l) | 2.34E-13 |
| Silicos-it class | Insoluble |
| Pgp substrate | |
| Log kp (cm/s) | -4.99 |
| 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 | 4.2 |
| Pharmacokinetic Properties | |
|---|---|
| Logs | -6.02 |
| Logd | 5.43 |
| Logp | 6.381 |
| F (20%) | 0.001 |
| F (30%) | 0.001 |
| Mdck | 1.07E-05 |
| Ppb | 0.9807 |
| Vdss | 4.186 |
| Fu | 0.0348 |
| Cyp1a2-inh | 0.144 |
| Cyp1a2-sub | 0.148 |
| Cyp2c19-inh | 0.82 |
| Cyp2c19-sub | 0.064 |
| Cl | 4.456 |
| T12 | 0.014 |
| H-ht | 0.163 |
| Dili | 0.992 |
| Roa | 0.9 |
| Fdamdd | 0.622 |
| Skinsen | 0.037 |
| Ec | 0.003 |
| Ei | 0.009 |
| Respiratory | 0.954 |
| Bcf | 2.51 |
| Igc50 | 5.159 |
| Lc50 | 7.085 |
| Lc50dm | 4.706 |
| Nr-ar | 0.001 |
| Nr-ar-lbd | 0.213 |
| Nr-ahr | 0.772 |
| Nr-aromatase | 0.996 |
| Nr-er | 0.876 |
| Nr-er-lbd | 0.759 |
| Nr-ppar-gamma | 0.949 |
| Sr-are | 0.949 |
| Sr-atad5 | 0.202 |
| Sr-hse | 0.287 |
| Sr-mmp | 0.957 |
| Sr-p53 | 0.951 |
| Vol | 561.382 |
| Dense | 1.185 |
| Flex | 0.194 |
| Nstereo | 0 |
| Nongenotoxic carcinogenicity | 1 |
| Ld50 oral | 0 |
| Genotoxic carcinogenicity mutagenicity | 0 |
| Surechembl | 0 |
| Nonbiodegradable | 1 |
| Skin sensitization | 0 |
| Acute aquatic toxicity | 1 |
| Toxicophores | 2 |
| Qed | 0.171 |
| Synth | 3.084 |
| Fsp3 | 0.138 |
| Mce-18 | 82.909 |
| Natural product-likeness | -1.257 |
| Alarm nmr | 1 |
| Bms | 0 |
| Chelating | 0 |
| Pfizer | 1 |
| Gsk | Rejected |
| Goldentriangle | Rejected |