| General Information | |
|---|---|
| ZINC ID | ZINC000071329971 |
| Molecular Weight (Da) | 372 |
| SMILES | CCc1ccc(NC(=O)N2CCCN(C(=O)CCC3CCCC3)CC2)cc1 |
| Molecular Formula | C22N3O2 |
| Action | Agonist |
| Physicochemical Details | |
|---|---|
| Molar Refractivity | 110.395 |
| HBA | 2 |
| HBD | 1 |
| Rotatable Bonds | 5 |
| Heavy Atoms | 27 |
| LogP | 4.743 |
| Activity (Ki) in nM | 223.872 |
| Polar Surface Area (PSA) | 52.65 |
| 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 | 0.63873446 |
| Pharmacokinetic Properties (SwissADME) | |
|---|---|
| Number of aromatic heavy atoms | 6 |
| Fraction csp3 | 0.64 |
| Ilogp | 3.84 |
| Xlogp3 | 4.02 |
| Wlogp | 3.33 |
| Mlogp | 3.32 |
| Silicos-it log p | 3.34 |
| Consensus log p | 3.57 |
| Esol log s | -4.31 |
| Esol solubility (mg/ml) | 1.81E-02 |
| Esol solubility (mol/l) | 4.87E-05 |
| Esol class | Moderately |
| Ali log s | -4.83 |
| Ali solubility (mg/ml) | 5.52E-03 |
| Ali solubility (mol/l) | 1.48E-05 |
| Ali class | Moderately |
| Silicos-it logsw | -5.11 |
| Silicos-it solubility (mg/ml) | 2.88E-03 |
| Silicos-it solubility (mol/l) | 7.74E-06 |
| Silicos-it class | Moderately soluble |
| Pgp substrate | |
| Log kp (cm/s) | -5.71 |
| 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 | 3 |
| Synthetic accessibility | 3.04 |
| Pharmacokinetic Properties (ADMETLab) | |
|---|---|
| Logs | -4.993 |
| Logd | 3.779 |
| Logp | 4.066 |
| F (20%) | 0.961 |
| F (30%) | 0.877 |
| Mdck | 1.67E-05 |
| Ppb | 0.9372 |
| Vdss | 0.9 |
| Fu | 0.0221 |
| Cyp1a2-inh | 0.089 |
| Cyp1a2-sub | 0.878 |
| Cyp2c19-inh | 0.681 |
| Cyp2c19-sub | 0.639 |
| Cl | 5.617 |
| T12 | 0.358 |
| H-ht | 0.68 |
| Dili | 0.328 |
| Roa | 0.869 |
| Fdamdd | 0.44 |
| Skinsen | 0.722 |
| Ec | 0.003 |
| Ei | 0.034 |
| Respiratory | 0.031 |
| Bcf | 0.832 |
| Igc50 | 3.424 |
| Lc50 | 3.783 |
| Lc50dm | 5.261 |
| Nr-ar | 0.604 |
| Nr-ar-lbd | 0.024 |
| Nr-ahr | 0.563 |
| Nr-aromatase | 0.029 |
| Nr-er | 0.291 |
| Nr-er-lbd | 0.01 |
| Nr-ppar-gamma | 0.021 |
| Sr-are | 0.748 |
| Sr-atad5 | 0.012 |
| Sr-hse | 0.141 |
| Sr-mmp | 0.419 |
| Sr-p53 | 0.101 |
| Vol | 400.787 |
| Dense | 0.926 |
| Flex | 20 |
| Nstereo | 0.4 |
| Nongenotoxic carcinogenicity | 0 |
| Ld50 oral | 0 |
| Genotoxic carcinogenicity mutagenicity | 0 |
| Surechembl | 1 |
| Nonbiodegradable | 0 |
| Skin sensitization | 0 |
| Acute aquatic toxicity | 4 |
| Toxicophores | 0 |
| Qed | 1 |
| Synth | 0.84 |
| Fsp3 | 2.025 |
| Mce-18 | 0.636 |
| Natural product-likeness | 40.889 |
| Alarm nmr | -1.382 |
| Bms | 0 |
| Chelating | 0 |
| Pfizer | 4 |
| Gsk | Rejected |
| Goldentriangle | Rejected |