| General Information | |
|---|---|
| ZINC ID | ZINC000299865568 |
| Molecular Weight (Da) | 426 |
| SMILES | CCCCCCNc1ccc(CCNC(=O)c2[nH]c3ccc(Cl)cc3c2CC)cc1 |
| Molecular Formula | C25Cl1N3O1 |
| Action | Antagonist |
| Physicochemical Details | |
|---|---|
| Molar Refractivity | 126.625 |
| HBA | 1 |
| HBD | 3 |
| Rotatable Bonds | 11 |
| Heavy Atoms | 30 |
| LogP | 6.806 |
| Activity (Ki) in nM | 3630.78 |
| Polar Surface Area (PSA) | 56.92 |
| 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 | 1.020105 |
| Pharmacokinetic Properties (SwissADME) | |
|---|---|
| Number of aromatic heavy atoms | 15 |
| Fraction csp3 | 0.4 |
| Ilogp | 4.6 |
| Xlogp3 | 7.36 |
| Wlogp | 6.16 |
| Mlogp | 4.26 |
| Silicos-it log p | 7.19 |
| Consensus log p | 5.91 |
| Esol log s | -6.7 |
| Esol solubility (mg/ml) | 0.0000858 |
| Esol solubility (mol/l) | 0.0000002 |
| Esol class | Poorly sol |
| Ali log s | -8.38 |
| Ali solubility (mg/ml) | 0.00000176 |
| Ali solubility (mol/l) | 4.13E-09 |
| Ali class | Poorly sol |
| Silicos-it logsw | -10.38 |
| Silicos-it solubility (mg/ml) | 1.78E-08 |
| Silicos-it solubility (mol/l) | 4.17E-11 |
| Silicos-it class | Insoluble |
| Pgp substrate | |
| Log kp (cm/s) | -3.67 |
| 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 | 3.07 |
| Pharmacokinetic Properties (ADMETLab) | |
|---|---|
| Logs | -4.589 |
| Logd | 4.729 |
| Logp | 6.879 |
| F (20%) | 0.013 |
| F (30%) | 0.986 |
| Mdck | - |
| Ppb | 99.57% |
| Vdss | 2.849 |
| Fu | 0.70% |
| Cyp1a2-inh | 0.882 |
| Cyp1a2-sub | 0.449 |
| Cyp2c19-inh | 0.931 |
| Cyp2c19-sub | 0.069 |
| Cl | 5.223 |
| T12 | 0.081 |
| H-ht | 0.721 |
| Dili | 0.297 |
| Roa | 0.348 |
| Fdamdd | 0.928 |
| Skinsen | 0.945 |
| Ec | 0.003 |
| Ei | 0.017 |
| Respiratory | 0.867 |
| Bcf | 1.257 |
| Igc50 | 5.109 |
| Lc50 | 5.233 |
| Lc50dm | 5.826 |
| Nr-ar | 0.009 |
| Nr-ar-lbd | 0.002 |
| Nr-ahr | 0.954 |
| Nr-aromatase | 0.962 |
| Nr-er | 0.54 |
| Nr-er-lbd | 0.018 |
| Nr-ppar-gamma | 0.1 |
| Sr-are | 0.774 |
| Sr-atad5 | 0.652 |
| Sr-hse | 0.789 |
| Sr-mmp | 0.847 |
| Sr-p53 | 0.831 |
| Vol | 451.187 |
| Dense | 0.942 |
| Flex | 0.706 |
| Nstereo | 0 |
| Nongenotoxic carcinogenicity | 1 |
| Ld50 oral | 0 |
| Genotoxic carcinogenicity mutagenicity | 1 |
| Surechembl | 0 |
| Nonbiodegradable | 1 |
| Skin sensitization | 2 |
| Acute aquatic toxicity | - |
| Toxicophores | 2 |
| Qed | 0.313 |
| Synth | 2.265 |
| Fsp3 | 0.4 |
| Mce-18 | 17 |
| Natural product-likeness | -0.868 |
| Alarm nmr | 1 |
| Bms | 0 |
| Chelating | 0 |
| Pfizer | - |
| Gsk | Rejected |
| Goldentriangle | Accepted |