| General Information | |
|---|---|
| ZINC ID | ZINC000036294557 |
| Molecular Weight (Da) | 479 |
| SMILES | CCCCCCCNC(=O)c1nn(-c2ccc(Cl)cc2Cl)c(-c2ccc(Cl)cc2)c1C |
| Molecular Formula | C24Cl3N3O1 |
| Action | Antagonist |
| Physicochemical Details | |
|---|---|
| Molar Refractivity | 129.897 |
| HBA | 2 |
| HBD | 1 |
| Rotatable Bonds | 9 |
| Heavy Atoms | 31 |
| LogP | 8.346 |
| Activity (Ki) in nM | 3.02 |
| Polar Surface Area (PSA) | 46.92 |
| 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 | 1.138 |
| Pharmacokinetic Properties (SwissADME) | |
|---|---|
| Number of aromatic heavy atoms | 17 |
| Fraction csp3 | 0.33 |
| Ilogp | 5.07 |
| Xlogp3 | 8.29 |
| Wlogp | 7.51 |
| Mlogp | 5.5 |
| Silicos-it log p | 7.41 |
| Consensus log p | 6.76 |
| Esol log s | -7.78 |
| Esol solubility (mg/ml) | 0.000008 |
| Esol solubility (mol/l) | 1.67E-08 |
| Esol class | Poorly sol |
| Ali log s | -9.14 |
| Ali solubility (mg/ml) | 0.00000034 |
| Ali solubility (mol/l) | 7.26E-10 |
| Ali class | Poorly sol |
| Silicos-it logsw | -10.34 |
| Silicos-it solubility (mg/ml) | 2.19E-08 |
| Silicos-it solubility (mol/l) | 4.57E-11 |
| Silicos-it class | Insoluble |
| Pgp substrate | |
| Log kp (cm/s) | -3.34 |
| Lipinski number of violations | 1 |
| Ghose number of violations | 2 |
| Veber number of violations | 0 |
| 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 | 3.44 |
| Pharmacokinetic Properties (ADMETLab) | |
|---|---|
| Logs | -7.172 |
| Logd | 5.094 |
| Logp | 7.498 |
| F (20%) | 0.002 |
| F (30%) | 0.008 |
| Mdck | - |
| Ppb | 99.55% |
| Vdss | 2.12 |
| Fu | 1.70% |
| Cyp1a2-inh | 0.274 |
| Cyp1a2-sub | 0.434 |
| Cyp2c19-inh | 0.89 |
| Cyp2c19-sub | 0.128 |
| Cl | 4.993 |
| T12 | 0.025 |
| H-ht | 0.188 |
| Dili | 0.949 |
| Roa | 0.217 |
| Fdamdd | 0.449 |
| Skinsen | 0.158 |
| Ec | 0.003 |
| Ei | 0.018 |
| Respiratory | 0.062 |
| Bcf | 3.145 |
| Igc50 | 5.499 |
| Lc50 | 6.48 |
| Lc50dm | 6.198 |
| Nr-ar | 0.01 |
| Nr-ar-lbd | 0.005 |
| Nr-ahr | 0.873 |
| Nr-aromatase | 0.856 |
| Nr-er | 0.78 |
| Nr-er-lbd | 0.017 |
| Nr-ppar-gamma | 0.279 |
| Sr-are | 0.91 |
| Sr-atad5 | 0.317 |
| Sr-hse | 0.511 |
| Sr-mmp | 0.93 |
| Sr-p53 | 0.934 |
| Vol | 461.676 |
| Dense | 1.033 |
| Flex | 0.556 |
| 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 | 0.323 |
| Synth | 2.25 |
| Fsp3 | 0.333 |
| Mce-18 | 19 |
| Natural product-likeness | -1.186 |
| Alarm nmr | 0 |
| Bms | 0 |
| Chelating | 0 |
| Pfizer | - |
| Gsk | Rejected |
| Goldentriangle | Rejected |