| General Information | |
|---|---|
| ZINC ID | ZINC000035050274 |
| Molecular Weight (Da) | 433 |
| SMILES | CC1CCC(NC(=O)c2cn(CCN3CCOCC3)c3nc(Cl)ccc3c2=O)CC1 |
| Molecular Formula | C22Cl1N4O3 |
| Action | Agonist |
| Physicochemical Details | |
|---|---|
| Molar Refractivity | 116.719 |
| HBA | 4 |
| HBD | 1 |
| Rotatable Bonds | 5 |
| Heavy Atoms | 30 |
| LogP | 3.447 |
| Activity (Ki) in nM | 40.738 |
| Polar Surface Area (PSA) | 76.46 |
| 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 | 0.59967851 |
| Pharmacokinetic Properties (SwissADME) | |
|---|---|
| Number of aromatic heavy atoms | 10 |
| Fraction csp3 | 0.59 |
| Ilogp | 3.61 |
| Xlogp3 | 3.13 |
| Wlogp | 2.31 |
| Mlogp | 1.72 |
| Silicos-it log p | 3.14 |
| Consensus log p | 2.78 |
| Esol log s | -4.35 |
| Esol solubility (mg/ml) | 1.95E-02 |
| Esol solubility (mol/l) | 4.50E-05 |
| Esol class | Moderately |
| Ali log s | -4.4 |
| Ali solubility (mg/ml) | 1.70E-02 |
| Ali solubility (mol/l) | 3.94E-05 |
| Ali class | Moderately |
| Silicos-it logsw | -5.51 |
| Silicos-it solubility (mg/ml) | 1.35E-03 |
| Silicos-it solubility (mol/l) | 3.11E-06 |
| Silicos-it class | Moderately soluble |
| Pgp substrate | |
| Log kp (cm/s) | -6.72 |
| 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 | 1 |
| Leadlikeness number of violations | 1 |
| Synthetic accessibility | 3.95 |
| Pharmacokinetic Properties (ADMETLab) | |
|---|---|
| Logs | -4.416 |
| Logd | 3.028 |
| Logp | 3.443 |
| F (20%) | 0.005 |
| F (30%) | 0.006 |
| Mdck | 1.64E-05 |
| Ppb | 0.6603 |
| Vdss | 2.373 |
| Fu | 0.1801 |
| Cyp1a2-inh | 0.127 |
| Cyp1a2-sub | 0.57 |
| Cyp2c19-inh | 0.454 |
| Cyp2c19-sub | 0.629 |
| Cl | 3.479 |
| T12 | 0.028 |
| H-ht | 0.456 |
| Dili | 0.58 |
| Roa | 0.833 |
| Fdamdd | 0.049 |
| Skinsen | 0.193 |
| Ec | 0.003 |
| Ei | 0.01 |
| Respiratory | 0.085 |
| Bcf | 0.643 |
| Igc50 | 2.317 |
| Lc50 | 3.243 |
| Lc50dm | 4.29 |
| Nr-ar | 0.048 |
| Nr-ar-lbd | 0.003 |
| Nr-ahr | 0.235 |
| Nr-aromatase | 0.035 |
| Nr-er | 0.255 |
| Nr-er-lbd | 0.015 |
| Nr-ppar-gamma | 0.01 |
| Sr-are | 0.54 |
| Sr-atad5 | 0.027 |
| Sr-hse | 0.085 |
| Sr-mmp | 0.032 |
| Sr-p53 | 0.146 |
| Vol | 424.592 |
| Dense | 1.018 |
| Flex | 25 |
| Nstereo | 0.24 |
| Nongenotoxic carcinogenicity | 0 |
| Ld50 oral | 0 |
| Genotoxic carcinogenicity mutagenicity | 0 |
| Surechembl | 0 |
| Nonbiodegradable | 1 |
| Skin sensitization | 3 |
| Acute aquatic toxicity | 0 |
| Toxicophores | 1 |
| Qed | 0 |
| Synth | 0.735 |
| Fsp3 | 2.571 |
| Mce-18 | 0.591 |
| Natural product-likeness | 56.571 |
| Alarm nmr | -1.443 |
| Bms | 0 |
| Chelating | 0 |
| Pfizer | 0 |
| Gsk | Accepted |
| Goldentriangle | Rejected |