| General Information | |
|---|---|
| ZINC ID | ZINC000299830654 |
| Molecular Weight (Da) | 598 |
| SMILES | Cc1c(C(=O)NCCCCCCCCNCc2ccccc2)nn(-c2ccc(Cl)cc2Cl)c1-c1ccc(Cl)cc1 |
| Molecular Formula | C32Cl3N4O1 |
| Action | Inverse Agonist |
| Physicochemical Details | |
|---|---|
| Molar Refractivity | 167.471 |
| HBA | 2 |
| HBD | 1 |
| Rotatable Bonds | 14 |
| Heavy Atoms | 40 |
| LogP | 9.302 |
| Activity (Ki) in nM | 123.027 |
| Polar Surface Area (PSA) | 58.95 |
| 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 | 1.27220106 |
| Pharmacokinetic Properties (SwissADME) | |
|---|---|
| Number of aromatic heavy atoms | 23 |
| Fraction csp3 | 0.31 |
| Ilogp | 6.32 |
| Xlogp3 | 8.99 |
| Wlogp | 8.52 |
| Mlogp | 5.97 |
| Silicos-it log p | 8.95 |
| Consensus log p | 7.75 |
| Esol log s | -8.65 |
| Esol solubility (mg/ml) | 0.00000135 |
| Esol solubility (mol/l) | 2.26E-09 |
| Esol class | Poorly sol |
| Ali log s | -10.12 |
| Ali solubility (mg/ml) | 4.56E-08 |
| Ali solubility (mol/l) | 7.62E-11 |
| Ali class | Insoluble |
| Silicos-it logsw | -13.59 |
| Silicos-it solubility (mg/ml) | 1.53E-11 |
| Silicos-it solubility (mol/l) | 2.56E-14 |
| Silicos-it class | Insoluble |
| Pgp substrate | |
| Log kp (cm/s) | -3.56 |
| Lipinski number of violations | 2 |
| Ghose number of violations | 4 |
| Veber number of violations | 1 |
| Egan number of violations | 1 |
| Muegge number of violations | 1 |
| Bioavailability score | 0.17 |
| Pains number of alerts | 0 |
| Brenk number of alerts | 0 |
| Leadlikeness number of violations | 3 |
| Synthetic accessibility | 4.15 |
| Pharmacokinetic Properties (ADMETLab) | |
|---|---|
| Logs | -7.027 |
| Logd | 4.765 |
| Logp | 7.694 |
| F (20%) | 0.003 |
| F (30%) | 0.041 |
| Mdck | - |
| Ppb | 98.51% |
| Vdss | 2.968 |
| Fu | 1.02% |
| Cyp1a2-inh | 0.218 |
| Cyp1a2-sub | 0.379 |
| Cyp2c19-inh | 0.92 |
| Cyp2c19-sub | 0.113 |
| Cl | 6.061 |
| T12 | 0.015 |
| H-ht | 0.703 |
| Dili | 0.958 |
| Roa | 0.179 |
| Fdamdd | 0.635 |
| Skinsen | 0.29 |
| Ec | 0.003 |
| Ei | 0.007 |
| Respiratory | 0.234 |
| Bcf | 2.267 |
| Igc50 | 5.756 |
| Lc50 | 6.548 |
| Lc50dm | 6.566 |
| Nr-ar | 0.006 |
| Nr-ar-lbd | 0.004 |
| Nr-ahr | 0.862 |
| Nr-aromatase | 0.847 |
| Nr-er | 0.754 |
| Nr-er-lbd | 0.006 |
| Nr-ppar-gamma | 0.013 |
| Sr-are | 0.899 |
| Sr-atad5 | 0.435 |
| Sr-hse | 0.299 |
| Sr-mmp | 0.918 |
| Sr-p53 | 0.823 |
| Vol | 594.575 |
| Dense | 1.003 |
| Flex | 0.625 |
| 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 | 0.143 |
| Synth | 2.457 |
| Fsp3 | 0.312 |
| Mce-18 | 23 |
| Natural product-likeness | -1.118 |
| Alarm nmr | 0 |
| Bms | 0 |
| Chelating | 0 |
| Pfizer | - |
| Gsk | Rejected |
| Goldentriangle | Rejected |