| General Information | |
|---|---|
| ZINC ID | ZINC000045496465 |
| Molecular Weight (Da) | 460 |
| SMILES | O=C(NCC1CCCCC1)N1CCN([C@H](c2ccc(Cl)cc2)c2ccccc2Cl)CC1 |
| Molecular Formula | C25Cl2N3O1 |
| Action | Antagonist |
| Physicochemical Details | |
|---|---|
| Molar Refractivity | 128.531 |
| HBA | 1 |
| HBD | 1 |
| Rotatable Bonds | 6 |
| Heavy Atoms | 31 |
| LogP | 6.965 |
| Activity (Ki) in nM | 190.546 |
| Polar Surface Area (PSA) | 35.58 |
| 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 | 0.94483423 |
| Pharmacokinetic Properties (SwissADME) | |
|---|---|
| Number of aromatic heavy atoms | 12 |
| Fraction csp3 | 0.48 |
| Ilogp | 4.64 |
| Xlogp3 | 6.18 |
| Wlogp | 4.9 |
| Mlogp | 4.89 |
| Silicos-it log p | 5.05 |
| Consensus log p | 5.13 |
| Esol log s | -6.41 |
| Esol solubility (mg/ml) | 0.000178 |
| Esol solubility (mol/l) | 0.00000038 |
| Esol class | Poorly sol |
| Ali log s | -6.71 |
| Ali solubility (mg/ml) | 0.0000895 |
| Ali solubility (mol/l) | 0.00000019 |
| Ali class | Poorly sol |
| Silicos-it logsw | -7.68 |
| Silicos-it solubility (mg/ml) | 0.00000958 |
| Silicos-it solubility (mol/l) | 2.08E-08 |
| Silicos-it class | Poorly soluble |
| Pgp substrate | |
| Log kp (cm/s) | -4.72 |
| Lipinski number of violations | 1 |
| Ghose number of violations | 1 |
| Veber number of violations | 0 |
| Egan number of violations | 0 |
| Muegge number of violations | 1 |
| Bioavailability score | 0.55 |
| Pains number of alerts | 0 |
| Brenk number of alerts | 0 |
| Leadlikeness number of violations | 2 |
| Synthetic accessibility | 3.66 |
| Pharmacokinetic Properties (ADMETLab) | |
|---|---|
| Logs | -5.974 |
| Logd | 4.803 |
| Logp | 6.043 |
| F (20%) | 0.006 |
| F (30%) | 0.054 |
| Mdck | - |
| Ppb | 97.66% |
| Vdss | 1.52 |
| Fu | 0.89% |
| Cyp1a2-inh | 0.137 |
| Cyp1a2-sub | 0.938 |
| Cyp2c19-inh | 0.867 |
| Cyp2c19-sub | 0.901 |
| Cl | 4.449 |
| T12 | 0.048 |
| H-ht | 0.911 |
| Dili | 0.592 |
| Roa | 0.064 |
| Fdamdd | 0.814 |
| Skinsen | 0.037 |
| Ec | 0.003 |
| Ei | 0.007 |
| Respiratory | 0.535 |
| Bcf | 2.003 |
| Igc50 | 5.031 |
| Lc50 | 6.424 |
| Lc50dm | 3.944 |
| Nr-ar | 0.02 |
| Nr-ar-lbd | 0.003 |
| Nr-ahr | 0.552 |
| Nr-aromatase | 0.03 |
| Nr-er | 0.264 |
| Nr-er-lbd | 0.006 |
| Nr-ppar-gamma | 0.006 |
| Sr-are | 0.469 |
| Sr-atad5 | 0.003 |
| Sr-hse | 0.328 |
| Sr-mmp | 0.694 |
| Sr-p53 | 0.743 |
| Vol | 460.478 |
| Dense | 0.997 |
| Flex | 0.28 |
| Nstereo | 1 |
| Nongenotoxic carcinogenicity | 1 |
| Ld50 oral | 0 |
| Genotoxic carcinogenicity mutagenicity | 0 |
| Surechembl | 0 |
| Nonbiodegradable | 1 |
| Skin sensitization | 0 |
| Acute aquatic toxicity | - |
| Toxicophores | 0 |
| Qed | 0.595 |
| Synth | 2.657 |
| Fsp3 | 0.48 |
| Mce-18 | 74.351 |
| Natural product-likeness | -1.429 |
| Alarm nmr | 0 |
| Bms | 0 |
| Chelating | 0 |
| Pfizer | - |
| Gsk | Rejected |
| Goldentriangle | Accepted |