| General Information | |
|---|---|
| ZINC ID | ZINC000022638479 |
| Molecular Weight (Da) | 403 |
| SMILES | O=C(C1CCC1)N1CCN(C(c2ccc(Cl)cc2)c2ccc(Cl)cc2)CC1 |
| Molecular Formula | C22Cl2N2O1 |
| Action | Antagonist |
| Physicochemical Details | |
|---|---|
| Molar Refractivity | 110.815 |
| HBA | 1 |
| HBD | 0 |
| Rotatable Bonds | 4 |
| Heavy Atoms | 27 |
| LogP | 5.276 |
| Activity (Ki) in nM | 1071.52 |
| Polar Surface Area (PSA) | 23.55 |
| 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 | 1.01799309 |
| Pharmacokinetic Properties (SwissADME) | |
|---|---|
| Number of aromatic heavy atoms | 12 |
| Fraction csp3 | 0.41 |
| Ilogp | 4.07 |
| Xlogp3 | 4.98 |
| Wlogp | 3.94 |
| Mlogp | 4.32 |
| Silicos-it log p | 4.98 |
| Consensus log p | 4.46 |
| Esol log s | -5.48 |
| Esol solubility (mg/ml) | 0.00134 |
| Esol solubility (mol/l) | 0.00000333 |
| Esol class | Moderately |
| Ali log s | -5.21 |
| Ali solubility (mg/ml) | 0.00247 |
| Ali solubility (mol/l) | 0.00000612 |
| Ali class | Moderately |
| Silicos-it logsw | -6.72 |
| Silicos-it solubility (mg/ml) | 0.0000765 |
| Silicos-it solubility (mol/l) | 0.00000019 |
| Silicos-it class | Poorly soluble |
| Pgp substrate | |
| Log kp (cm/s) | -5.22 |
| Lipinski number of violations | 1 |
| Ghose number of violations | 0 |
| Veber number of violations | 0 |
| Egan number of violations | 0 |
| Muegge number of violations | 0 |
| Bioavailability score | 0.55 |
| Pains number of alerts | 0 |
| Brenk number of alerts | 0 |
| Leadlikeness number of violations | 2 |
| Synthetic accessibility | 2.4 |
| Pharmacokinetic Properties (ADMETLab) | |
|---|---|
| Logs | -5.073 |
| Logd | 4.456 |
| Logp | 5.132 |
| F (20%) | 0.002 |
| F (30%) | 0.005 |
| Mdck | - |
| Ppb | 96.31% |
| Vdss | 2.178 |
| Fu | 1.92% |
| Cyp1a2-inh | 0.169 |
| Cyp1a2-sub | 0.945 |
| Cyp2c19-inh | 0.797 |
| Cyp2c19-sub | 0.756 |
| Cl | 4.061 |
| T12 | 0.02 |
| H-ht | 0.431 |
| Dili | 0.32 |
| Roa | 0.512 |
| Fdamdd | 0.562 |
| Skinsen | 0.089 |
| Ec | 0.003 |
| Ei | 0.01 |
| Respiratory | 0.662 |
| Bcf | 2.62 |
| Igc50 | 4.464 |
| Lc50 | 4.934 |
| Lc50dm | 4.615 |
| Nr-ar | 0.396 |
| Nr-ar-lbd | 0.008 |
| Nr-ahr | 0.011 |
| Nr-aromatase | 0.582 |
| Nr-er | 0.236 |
| Nr-er-lbd | 0.031 |
| Nr-ppar-gamma | 0.003 |
| Sr-are | 0.674 |
| Sr-atad5 | 0.005 |
| Sr-hse | 0.439 |
| Sr-mmp | 0.415 |
| Sr-p53 | 0.819 |
| Vol | 397.593 |
| Dense | 1.011 |
| Flex | 0.217 |
| Nstereo | 0 |
| Nongenotoxic carcinogenicity | 1 |
| Ld50 oral | 0 |
| Genotoxic carcinogenicity mutagenicity | 0 |
| Surechembl | 0 |
| Nonbiodegradable | 1 |
| Skin sensitization | 0 |
| Acute aquatic toxicity | - |
| Toxicophores | 0 |
| Qed | 0.715 |
| Synth | 2.001 |
| Fsp3 | 0.409 |
| Mce-18 | 52.839 |
| Natural product-likeness | -1.222 |
| Alarm nmr | 0 |
| Bms | 0 |
| Chelating | 0 |
| Pfizer | - |
| Gsk | Rejected |
| Goldentriangle | Accepted |