| General Information | |
|---|---|
| ZINC ID | ZINC000045254844 |
| Molecular Weight (Da) | 335 |
| SMILES | C[C@H]1C[C@@H](C)CN(c2ccc(-c3cccc(Cl)c3Cl)cn2)C1 |
| Molecular Formula | C18Cl2N2 |
| Action | Agonist |
| Physicochemical Details | |
|---|---|
| Molar Refractivity | 94.474 |
| HBA | 1 |
| HBD | 0 |
| Rotatable Bonds | 2 |
| Heavy Atoms | 22 |
| LogP | 5.786 |
| Activity (Ki) in nM | 501.187 |
| Polar Surface Area (PSA) | 16.13 |
| 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 | 0.92181205 |
| Pharmacokinetic Properties (SwissADME) | |
|---|---|
| Number of aromatic heavy atoms | 12 |
| Fraction csp3 | 0.39 |
| Ilogp | 3.53 |
| Xlogp3 | 5.91 |
| Wlogp | 5.16 |
| Mlogp | 4.68 |
| Silicos-it log p | 4.96 |
| Consensus log p | 4.85 |
| Esol log s | -5.91 |
| Esol solubility (mg/ml) | 4.09E-04 |
| Esol solubility (mol/l) | 1.22E-06 |
| Esol class | Moderately |
| Ali log s | -6.02 |
| Ali solubility (mg/ml) | 3.18E-04 |
| Ali solubility (mol/l) | 9.49E-07 |
| Ali class | Poorly sol |
| Silicos-it logsw | -6.78 |
| Silicos-it solubility (mg/ml) | 5.54E-05 |
| Silicos-it solubility (mol/l) | 1.65E-07 |
| Silicos-it class | Poorly soluble |
| Pgp substrate | |
| Log kp (cm/s) | -4.15 |
| Lipinski number of violations | 1 |
| Ghose number of violations | 0 |
| 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 | 1 |
| Synthetic accessibility | 3.33 |
| Pharmacokinetic Properties (ADMETLab) | |
|---|---|
| Logs | -6.837 |
| Logd | 4.732 |
| Logp | 6.371 |
| F (20%) | 0.007 |
| F (30%) | 0.025 |
| Mdck | 2.46E-05 |
| Ppb | 0.9854 |
| Vdss | 2.26 |
| Fu | 0.0181 |
| Cyp1a2-inh | 0.963 |
| Cyp1a2-sub | 0.471 |
| Cyp2c19-inh | 0.833 |
| Cyp2c19-sub | 0.064 |
| Cl | 5.851 |
| T12 | 0.041 |
| H-ht | 0.681 |
| Dili | 0.939 |
| Roa | 0.296 |
| Fdamdd | 0.797 |
| Skinsen | 0.479 |
| Ec | 0.005 |
| Ei | 0.582 |
| Respiratory | 0.115 |
| Bcf | 3.626 |
| Igc50 | 5.137 |
| Lc50 | 6.505 |
| Lc50dm | 5.866 |
| Nr-ar | 0.382 |
| Nr-ar-lbd | 0.035 |
| Nr-ahr | 0.696 |
| Nr-aromatase | 0.786 |
| Nr-er | 0.466 |
| Nr-er-lbd | 0.404 |
| Nr-ppar-gamma | 0.116 |
| Sr-are | 0.738 |
| Sr-atad5 | 0.385 |
| Sr-hse | 0.264 |
| Sr-mmp | 0.724 |
| Sr-p53 | 0.645 |
| Vol | 330.812 |
| Dense | 1.01 |
| Flex | 18 |
| Nstereo | 0.111 |
| Nongenotoxic carcinogenicity | 2 |
| Ld50 oral | 0 |
| Genotoxic carcinogenicity mutagenicity | 0 |
| Surechembl | 1 |
| Nonbiodegradable | 0 |
| Skin sensitization | 2 |
| Acute aquatic toxicity | 0 |
| Toxicophores | 1 |
| Qed | 0 |
| Synth | 0.716 |
| Fsp3 | 2.903 |
| Mce-18 | 0.389 |
| Natural product-likeness | 57.8 |
| Alarm nmr | -1.445 |
| Bms | 1 |
| Chelating | 0 |
| Pfizer | 0 |
| Gsk | Rejected |
| Goldentriangle | Rejected |