| General Information | |
|---|---|
| ZINC ID/ Molecule Name | ZINC000064512195 |
| Molecular Weight (Da) | 621 |
| SMILES | Cc1c(C(=O)NCCCCCCCN(C)CCCCCCCN)nn(-c2ccc(Cl)cc2Cl)c1-c1ccc(Cl)cc1 |
| Molecular Formula | C32Cl3N5O1 |
| Action | Antagonist |
| Physicochemical Details | |
|---|---|
| ZINC ID/ Molecule Name | ZINC000064512195 |
| Molar Refractivity | 174.814 |
| HBA | 2 |
| HBD | 1 |
| Rotatable Bonds | 18 |
| Heavy Atoms | 41 |
| LogP | 8.981 |
| Activity (Ki) in nM | 1949.845 |
| Polar Surface Area (PSA) | 76.18 |
| Pharmacokinetic Properties | |
|---|---|
| ZINC ID/ Molecule Name | ZINC000064512195 |
| 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 | 1.008 |
| Pharmacokinetic Properties | |
|---|---|
| Number of aromatic heavy atoms | 17 |
| Fraction csp3 | 0.5 |
| Ilogp | 6.03 |
| Xlogp3 | 8.45 |
| Wlogp | 8.33 |
| Mlogp | 5.38 |
| Silicos-it log p | 8.68 |
| Consensus log p | 7.37 |
| Esol log s | -8.07 |
| Esol solubility (mg/ml) | 0.00000532 |
| Esol solubility (mol/l) | 8.57E-09 |
| Esol class | Poorly sol |
| Ali log s | -9.92 |
| Ali solubility (mg/ml) | 7.47E-08 |
| Ali solubility (mol/l) | 1.20E-10 |
| Ali class | Poorly sol |
| Silicos-it logsw | -12.38 |
| Silicos-it solubility (mg/ml) | 2.59E-10 |
| Silicos-it solubility (mol/l) | 4.17E-13 |
| Silicos-it class | Insoluble |
| Pgp substrate | |
| Log kp (cm/s) | -4.09 |
| Lipinski number of violations | 2 |
| Ghose number of violations | 4 |
| Veber number of violations | 1 |
| Egan number of violations | 1 |
| Muegge number of violations | 3 |
| Bioavailability score | 0.17 |
| Pains number of alerts | 0 |
| Brenk number of alerts | 0 |
| Leadlikeness number of violations | 3 |
| Synthetic accessibility | 4.56 |
| Pharmacokinetic Properties | |
|---|---|
| Logs | -6.156 |
| Logd | 4.44 |
| Logp | 7.698 |
| F (20%) | 0.004 |
| F (30%) | 0.008 |
| Mdck | 3.59E-06 |
| Ppb | 0.9547 |
| Vdss | 3.255 |
| Fu | 0.0335 |
| Cyp1a2-inh | 0.122 |
| Cyp1a2-sub | 0.894 |
| Cyp2c19-inh | 0.83 |
| Cyp2c19-sub | 0.873 |
| Cl | 7.063 |
| T12 | 0.007 |
| H-ht | 0.348 |
| Dili | 0.951 |
| Roa | 0.247 |
| Fdamdd | 0.533 |
| Skinsen | 0.861 |
| Ec | 0.003 |
| Ei | 0.006 |
| Respiratory | 0.468 |
| Bcf | 1.018 |
| Igc50 | 5.709 |
| Lc50 | 6.536 |
| Lc50dm | 6.576 |
| Nr-ar | 0.09 |
| Nr-ar-lbd | 0.003 |
| Nr-ahr | 0.62 |
| Nr-aromatase | 0.821 |
| Nr-er | 0.394 |
| Nr-er-lbd | 0.004 |
| Nr-ppar-gamma | 0.035 |
| Sr-are | 0.843 |
| Sr-atad5 | 0.01 |
| Sr-hse | 0.442 |
| Sr-mmp | 0.86 |
| Sr-p53 | 0.865 |
| Vol | 622.038 |
| Dense | 0.996 |
| Flex | 1.056 |
| Nstereo | 0 |
| Nongenotoxic carcinogenicity | 1 |
| Ld50 oral | 0 |
| Genotoxic carcinogenicity mutagenicity | 0 |
| Surechembl | 0 |
| Nonbiodegradable | 2 |
| Skin sensitization | 1 |
| Acute aquatic toxicity | 1 |
| Toxicophores | 1 |
| Qed | 0.14 |
| Synth | 2.681 |
| Fsp3 | 0.5 |
| Mce-18 | 20 |
| Natural product-likeness | -1.016 |
| Alarm nmr | 0 |
| Bms | 0 |
| Chelating | 0 |
| Pfizer | 1 |
| Gsk | Rejected |
| Goldentriangle | Rejected |