| General Information | |
|---|---|
| ZINC ID | ZINC000045287202 |
| Molecular Weight (Da) | 321 |
| SMILES | C[C@H]1CC[C@@H](C)N1c1ccc(-c2cccc(Cl)c2Cl)cn1 |
| Molecular Formula | C17Cl2N2 |
| Action | Agonist |
| Physicochemical Details | |
|---|---|
| Molar Refractivity | 89.766 |
| HBA | 1 |
| HBD | 0 |
| Rotatable Bonds | 2 |
| Heavy Atoms | 21 |
| LogP | 5.447 |
| Activity (Ki) in nM | 251.189 |
| 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 | 0.88666898 |
| Pharmacokinetic Properties (SwissADME) | |
|---|---|
| Number of aromatic heavy atoms | 12 |
| Fraction csp3 | 0.35 |
| Ilogp | 3.39 |
| Xlogp3 | 5.54 |
| Wlogp | 5.05 |
| Mlogp | 4.45 |
| Silicos-it log p | 4.72 |
| Consensus log p | 4.63 |
| Esol log s | -5.61 |
| Esol solubility (mg/ml) | 7.84E-04 |
| Esol solubility (mol/l) | 2.44E-06 |
| Esol class | Moderately |
| Ali log s | -5.64 |
| Ali solubility (mg/ml) | 7.38E-04 |
| Ali solubility (mol/l) | 2.30E-06 |
| Ali class | Moderately |
| Silicos-it logsw | -6.51 |
| Silicos-it solubility (mg/ml) | 9.90E-05 |
| Silicos-it solubility (mol/l) | 3.08E-07 |
| Silicos-it class | Poorly soluble |
| Pgp substrate | |
| Log kp (cm/s) | -4.33 |
| 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 | 3.23 |
| Pharmacokinetic Properties (ADMETLab) | |
|---|---|
| Logs | -6.537 |
| Logd | 4.304 |
| Logp | 6.098 |
| F (20%) | 0.002 |
| F (30%) | 0.157 |
| Mdck | 1.65E-05 |
| Ppb | 0.9995 |
| Vdss | 2.045 |
| Fu | 0.0099 |
| Cyp1a2-inh | 0.979 |
| Cyp1a2-sub | 0.818 |
| Cyp2c19-inh | 0.887 |
| Cyp2c19-sub | 0.201 |
| Cl | 6.079 |
| T12 | 0.041 |
| H-ht | 0.97 |
| Dili | 0.96 |
| Roa | 0.075 |
| Fdamdd | 0.857 |
| Skinsen | 0.419 |
| Ec | 0.004 |
| Ei | 0.036 |
| Respiratory | 0.65 |
| Bcf | 3.595 |
| Igc50 | 4.93 |
| Lc50 | 5.581 |
| Lc50dm | 5.331 |
| Nr-ar | 0.018 |
| Nr-ar-lbd | 0.005 |
| Nr-ahr | 0.254 |
| Nr-aromatase | 0.923 |
| Nr-er | 0.363 |
| Nr-er-lbd | 0.567 |
| Nr-ppar-gamma | 0.002 |
| Sr-are | 0.66 |
| Sr-atad5 | 0.007 |
| Sr-hse | 0.012 |
| Sr-mmp | 0.369 |
| Sr-p53 | 0.147 |
| Vol | 313.516 |
| Dense | 1.021 |
| Flex | 17 |
| Nstereo | 0.118 |
| 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 | 0.733 |
| Fsp3 | 3.036 |
| Mce-18 | 0.353 |
| Natural product-likeness | 56.913 |
| Alarm nmr | -1.137 |
| Bms | 1 |
| Chelating | 0 |
| Pfizer | 0 |
| Gsk | Rejected |
| Goldentriangle | Rejected |