| General Information | |
|---|---|
| ZINC ID | ZINC000299836209 |
| Molecular Weight (Da) | 423 |
| SMILES | CCCCCCNc1cccc(-c2cccc(NC(=O)Nc3ccc(Cl)cc3)c2)n1 |
| Molecular Formula | C24Cl1N4O1 |
| Action | Antagonist |
| Physicochemical Details | |
|---|---|
| Molar Refractivity | 127.047 |
| HBA | 2 |
| HBD | 3 |
| Rotatable Bonds | 9 |
| Heavy Atoms | 30 |
| LogP | 7.52 |
| Activity (Ki) in nM | 1348.96 |
| Polar Surface Area (PSA) | 66.05 |
| 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 | 1.07094025 |
| Pharmacokinetic Properties (SwissADME) | |
|---|---|
| Number of aromatic heavy atoms | 18 |
| Fraction csp3 | 0.25 |
| Ilogp | 3.65 |
| Xlogp3 | 6.36 |
| Wlogp | 6.47 |
| Mlogp | 4.37 |
| Silicos-it log p | 5.17 |
| Consensus log p | 5.2 |
| Esol log s | -6.19 |
| Esol solubility (mg/ml) | 0.000275 |
| Esol solubility (mol/l) | 0.00000065 |
| Esol class | Poorly sol |
| Ali log s | -7.54 |
| Ali solubility (mg/ml) | 0.0000123 |
| Ali solubility (mol/l) | 0.00000002 |
| Ali class | Poorly sol |
| Silicos-it logsw | -10.09 |
| Silicos-it solubility (mg/ml) | 3.43E-08 |
| Silicos-it solubility (mol/l) | 8.11E-11 |
| Silicos-it class | Insoluble |
| Pgp substrate | |
| Log kp (cm/s) | -4.36 |
| Lipinski number of violations | 1 |
| Ghose number of violations | 1 |
| Veber number of violations | 1 |
| 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 | 3 |
| Synthetic accessibility | 3.22 |
| Pharmacokinetic Properties (ADMETLab) | |
|---|---|
| Logs | -6.805 |
| Logd | 5.144 |
| Logp | 6.878 |
| F (20%) | 0.02 |
| F (30%) | 0.328 |
| Mdck | - |
| Ppb | 98.43% |
| Vdss | 0.883 |
| Fu | 1.04% |
| Cyp1a2-inh | 0.677 |
| Cyp1a2-sub | 0.616 |
| Cyp2c19-inh | 0.815 |
| Cyp2c19-sub | 0.064 |
| Cl | 4.384 |
| T12 | 0.083 |
| H-ht | 0.407 |
| Dili | 0.946 |
| Roa | 0.485 |
| Fdamdd | 0.885 |
| Skinsen | 0.708 |
| Ec | 0.003 |
| Ei | 0.091 |
| Respiratory | 0.97 |
| Bcf | 1.975 |
| Igc50 | 5.231 |
| Lc50 | 5.902 |
| Lc50dm | 6.464 |
| Nr-ar | 0.168 |
| Nr-ar-lbd | 0.003 |
| Nr-ahr | 0.948 |
| Nr-aromatase | 0.21 |
| Nr-er | 0.819 |
| Nr-er-lbd | 0.004 |
| Nr-ppar-gamma | 0.069 |
| Sr-are | 0.717 |
| Sr-atad5 | 0.884 |
| Sr-hse | 0.015 |
| Sr-mmp | 0.932 |
| Sr-p53 | 0.789 |
| Vol | 439.614 |
| Dense | 0.96 |
| Flex | 0.5 |
| Nstereo | 0 |
| Nongenotoxic carcinogenicity | 1 |
| Ld50 oral | 0 |
| Genotoxic carcinogenicity mutagenicity | 1 |
| Surechembl | 0 |
| Nonbiodegradable | 2 |
| Skin sensitization | 4 |
| Acute aquatic toxicity | - |
| Toxicophores | 1 |
| Qed | 0.358 |
| Synth | 2.548 |
| Fsp3 | 0.25 |
| Mce-18 | 16 |
| Natural product-likeness | -1.163 |
| Alarm nmr | 0 |
| Bms | 0 |
| Chelating | 0 |
| Pfizer | - |
| Gsk | Rejected |
| Goldentriangle | Rejected |