| General Information | |
|---|---|
| ZINC ID | ZINC000066258661 |
| Molecular Weight (Da) | 368 |
| SMILES | C[C@@H]1CN(Cc2cccc(-c3nc(-c4cccc(Cl)c4)c[nH]3)c2)CCO1 |
| Molecular Formula | C21Cl1N3O1 |
| Action | Agonist |
| Physicochemical Details | |
|---|---|
| Molar Refractivity | 105.707 |
| HBA | 2 |
| HBD | 1 |
| Rotatable Bonds | 4 |
| Heavy Atoms | 26 |
| LogP | 3.922 |
| Activity (Ki) in nM | 14.125 |
| Polar Surface Area (PSA) | 41.15 |
| 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 | 0.87 |
| Pharmacokinetic Properties (SwissADME) | |
|---|---|
| Number of aromatic heavy atoms | 17 |
| Fraction csp3 | 0.29 |
| Ilogp | 3.55 |
| Xlogp3 | 3.91 |
| Wlogp | 4.09 |
| Mlogp | 2.92 |
| Silicos-it log p | 5.04 |
| Consensus log p | 3.9 |
| Esol log s | -4.8 |
| Esol solubility (mg/ml) | 0.00578 |
| Esol solubility (mol/l) | 0.0000157 |
| Esol class | Moderately |
| Ali log s | -4.47 |
| Ali solubility (mg/ml) | 0.0124 |
| Ali solubility (mol/l) | 0.0000337 |
| Ali class | Moderately |
| Silicos-it logsw | -7.58 |
| Silicos-it solubility (mg/ml) | 0.00000968 |
| Silicos-it solubility (mol/l) | 2.63E-08 |
| Silicos-it class | Poorly soluble |
| Pgp substrate | |
| Log kp (cm/s) | -5.77 |
| Lipinski number of violations | 0 |
| 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 | 3.34 |
| Pharmacokinetic Properties (ADMETLab) | |
|---|---|
| Logs | -5.267 |
| Logd | 4.222 |
| Logp | 4.545 |
| F (20%) | 0.01 |
| F (30%) | 0.004 |
| Mdck | 1.40E-05 |
| Ppb | 0.9802 |
| Vdss | 2.111 |
| Fu | 0.0275 |
| Cyp1a2-inh | 0.937 |
| Cyp1a2-sub | 0.728 |
| Cyp2c19-inh | 0.919 |
| Cyp2c19-sub | 0.083 |
| Cl | 9.402 |
| T12 | 0.206 |
| H-ht | 0.678 |
| Dili | 0.866 |
| Roa | 0.262 |
| Fdamdd | 0.912 |
| Skinsen | 0.345 |
| Ec | 0.003 |
| Ei | 0.018 |
| Respiratory | 0.773 |
| Bcf | 2.55 |
| Igc50 | 4.695 |
| Lc50 | 5.879 |
| Lc50dm | 5.916 |
| Nr-ar | 0.007 |
| Nr-ar-lbd | 0.006 |
| Nr-ahr | 0.311 |
| Nr-aromatase | 0.925 |
| Nr-er | 0.377 |
| Nr-er-lbd | 0.008 |
| Nr-ppar-gamma | 0.005 |
| Sr-are | 0.714 |
| Sr-atad5 | 0.033 |
| Sr-hse | 0.553 |
| Sr-mmp | 0.379 |
| Sr-p53 | 0.394 |
| Vol | 373.446 |
| Dense | 0.983 |
| Flex | 0.174 |
| Nstereo | 1 |
| Nongenotoxic carcinogenicity | 1 |
| Ld50 oral | 0 |
| Genotoxic carcinogenicity mutagenicity | 0 |
| Surechembl | 0 |
| Nonbiodegradable | 2 |
| Skin sensitization | 0 |
| Acute aquatic toxicity | 1 |
| Toxicophores | 0 |
| Qed | 0.731 |
| Synth | 2.954 |
| Fsp3 | 0.286 |
| Mce-18 | 65.926 |
| Natural product-likeness | -1.552 |
| Alarm nmr | 0 |
| Bms | 0 |
| Chelating | 0 |
| Pfizer | 1 |
| Gsk | Rejected |
| Goldentriangle | Accepted |