| General Information | |
|---|---|
| ZINC ID | ZINC000066258664 |
| Molecular Weight (Da) | 400 |
| SMILES | CC1CCN(Cc2cccc(-c3nc(-c4cccc(Cl)c4Cl)c[nH]3)c2)CC1 |
| Molecular Formula | C22Cl2N3 |
| Action | Agonist |
| Physicochemical Details | |
|---|---|
| Molar Refractivity | 113.709 |
| HBA | 1 |
| HBD | 1 |
| Rotatable Bonds | 4 |
| Heavy Atoms | 27 |
| LogP | 5.69 |
| Activity (Ki) in nM | 25.119 |
| Polar Surface Area (PSA) | 31.92 |
| 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 | 0.85325473 |
| Pharmacokinetic Properties (SwissADME) | |
|---|---|
| Number of aromatic heavy atoms | 17 |
| Fraction csp3 | 0.32 |
| Ilogp | 3.9 |
| Xlogp3 | 5.76 |
| Wlogp | 5.75 |
| Mlogp | 4.47 |
| Silicos-it log p | 6.31 |
| Consensus log p | 5.24 |
| Esol log s | -6.15 |
| Esol solubility (mg/ml) | 2.82E-04 |
| Esol solubility (mol/l) | 7.03E-07 |
| Esol class | Poorly sol |
| Ali log s | -6.2 |
| Ali solubility (mg/ml) | 2.53E-04 |
| Ali solubility (mol/l) | 6.33E-07 |
| Ali class | Poorly sol |
| Silicos-it logsw | -8.71 |
| Silicos-it solubility (mg/ml) | 7.82E-07 |
| Silicos-it solubility (mol/l) | 1.95E-09 |
| Silicos-it class | Poorly soluble |
| Pgp substrate | |
| Log kp (cm/s) | -4.65 |
| 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 | 2.99 |
| Pharmacokinetic Properties (ADMETLab) | |
|---|---|
| Logs | -6.008 |
| Logd | 4.889 |
| Logp | 5.942 |
| F (20%) | 0.027 |
| F (30%) | 0.042 |
| Mdck | 1.32E-05 |
| Ppb | 0.9845 |
| Vdss | 3.215 |
| Fu | 0.0149 |
| Cyp1a2-inh | 0.852 |
| Cyp1a2-sub | 0.618 |
| Cyp2c19-inh | 0.818 |
| Cyp2c19-sub | 0.07 |
| Cl | 9.124 |
| T12 | 0.046 |
| H-ht | 0.296 |
| Dili | 0.86 |
| Roa | 0.387 |
| Fdamdd | 0.895 |
| Skinsen | 0.252 |
| Ec | 0.003 |
| Ei | 0.012 |
| Respiratory | 0.635 |
| Bcf | 3.428 |
| Igc50 | 5.135 |
| Lc50 | 6.418 |
| Lc50dm | 6.199 |
| Nr-ar | 0.034 |
| Nr-ar-lbd | 0.007 |
| Nr-ahr | 0.326 |
| Nr-aromatase | 0.953 |
| Nr-er | 0.353 |
| Nr-er-lbd | 0.029 |
| Nr-ppar-gamma | 0.004 |
| Sr-are | 0.699 |
| Sr-atad5 | 0.182 |
| Sr-hse | 0.703 |
| Sr-mmp | 0.334 |
| Sr-p53 | 0.146 |
| Vol | 397.163 |
| Dense | 1.005 |
| Flex | 23 |
| Nstereo | 0.174 |
| Nongenotoxic carcinogenicity | 0 |
| Ld50 oral | 0 |
| Genotoxic carcinogenicity mutagenicity | 0 |
| Surechembl | 0 |
| Nonbiodegradable | 0 |
| Skin sensitization | 1 |
| Acute aquatic toxicity | 0 |
| Toxicophores | 1 |
| Qed | 0 |
| Synth | 0.559 |
| Fsp3 | 2.545 |
| Mce-18 | 0.318 |
| Natural product-likeness | 49.241 |
| Alarm nmr | -1.192 |
| Bms | 0 |
| Chelating | 0 |
| Pfizer | 0 |
| Gsk | Rejected |
| Goldentriangle | Rejected |