| General Information | |
|---|---|
| ZINC ID | ZINC000040395159 |
| Molecular Weight (Da) | 374 |
| SMILES | CCC(CC)CNC(=O)c1cnc(Nc2cccc(Cl)c2)cc1C(C)C |
| Molecular Formula | C21Cl1N3O1 |
| Action | Agonist |
| Physicochemical Details | |
|---|---|
| Molar Refractivity | 108.12 |
| HBA | 2 |
| HBD | 2 |
| Rotatable Bonds | 8 |
| Heavy Atoms | 26 |
| LogP | 5.942 |
| Activity (Ki) in nM | 398.107 |
| Polar Surface Area (PSA) | 54.02 |
| 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 | 0.80209404 |
| Pharmacokinetic Properties (SwissADME) | |
|---|---|
| Number of aromatic heavy atoms | 12 |
| Fraction csp3 | 0.43 |
| Ilogp | 3.94 |
| Xlogp3 | 5.8 |
| Wlogp | 5.77 |
| Mlogp | 3.98 |
| Silicos-it log p | 5.28 |
| Consensus log p | 4.95 |
| Esol log s | -5.56 |
| Esol solubility (mg/ml) | 1.03E-03 |
| Esol solubility (mol/l) | 2.76E-06 |
| Esol class | Moderately |
| Ali log s | -6.7 |
| Ali solubility (mg/ml) | 7.39E-05 |
| Ali solubility (mol/l) | 1.98E-07 |
| Ali class | Poorly sol |
| Silicos-it logsw | -8.01 |
| Silicos-it solubility (mg/ml) | 3.63E-06 |
| Silicos-it solubility (mol/l) | 9.71E-09 |
| Silicos-it class | Poorly soluble |
| Pgp substrate | |
| Log kp (cm/s) | -4.46 |
| Lipinski number of violations | 0 |
| 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 | 3 |
| Synthetic accessibility | 3.04 |
| Pharmacokinetic Properties (ADMETLab) | |
|---|---|
| Logs | -4.447 |
| Logd | 5.327 |
| Logp | 5.652 |
| F (20%) | 0.017 |
| F (30%) | 0.363 |
| Mdck | 9.29E-06 |
| Ppb | 0.9946 |
| Vdss | 0.868 |
| Fu | 0.0238 |
| Cyp1a2-inh | 0.77 |
| Cyp1a2-sub | 0.891 |
| Cyp2c19-inh | 0.959 |
| Cyp2c19-sub | 0.198 |
| Cl | 3.174 |
| T12 | 0.175 |
| H-ht | 0.656 |
| Dili | 0.855 |
| Roa | 0.686 |
| Fdamdd | 0.937 |
| Skinsen | 0.061 |
| Ec | 0.003 |
| Ei | 0.024 |
| Respiratory | 0.538 |
| Bcf | 2.67 |
| Igc50 | 4.964 |
| Lc50 | 5.764 |
| Lc50dm | 6.487 |
| Nr-ar | 0.003 |
| Nr-ar-lbd | 0.002 |
| Nr-ahr | 0.91 |
| Nr-aromatase | 0.942 |
| Nr-er | 0.106 |
| Nr-er-lbd | 0.006 |
| Nr-ppar-gamma | 0.005 |
| Sr-are | 0.125 |
| Sr-atad5 | 0.003 |
| Sr-hse | 0.752 |
| Sr-mmp | 0.852 |
| Sr-p53 | 0.022 |
| Vol | 393.196 |
| Dense | 0.949 |
| Flex | 14 |
| Nstereo | 0.571 |
| Nongenotoxic carcinogenicity | 0 |
| Ld50 oral | 1 |
| Genotoxic carcinogenicity mutagenicity | 0 |
| Surechembl | 0 |
| Nonbiodegradable | 0 |
| Skin sensitization | 3 |
| Acute aquatic toxicity | 0 |
| Toxicophores | 1 |
| Qed | 1 |
| Synth | 0.689 |
| Fsp3 | 2.961 |
| Mce-18 | 0.429 |
| Natural product-likeness | 14 |
| Alarm nmr | -0.925 |
| Bms | 1 |
| Chelating | 0 |
| Pfizer | 0 |
| Gsk | Rejected |
| Goldentriangle | Rejected |