| General Information | |
|---|---|
| ZINC ID | ZINC000028962198 |
| Molecular Weight (Da) | 428 |
| SMILES | CN(C)c1ccc2c(=O)c(C(=O)NC3CCCCC3)cn(CCN3CCOCC3)c2n1 |
| Molecular Formula | C23N5O3 |
| Action | Agonist |
| Physicochemical Details | |
|---|---|
| Molar Refractivity | 121.047 |
| HBA | 4 |
| HBD | 1 |
| Rotatable Bonds | 6 |
| Heavy Atoms | 31 |
| LogP | 3.023 |
| Activity (Ki) in nM | 93.325 |
| Polar Surface Area (PSA) | 79.7 |
| 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 | 0.75429987 |
| Pharmacokinetic Properties (SwissADME) | |
|---|---|
| Number of aromatic heavy atoms | 10 |
| Fraction csp3 | 0.61 |
| Ilogp | 3.46 |
| Xlogp3 | 2.38 |
| Wlogp | 1.48 |
| Mlogp | 1.33 |
| Silicos-it log p | 2.08 |
| Consensus log p | 2.15 |
| Esol log s | -3.77 |
| Esol solubility (mg/ml) | 7.31E-02 |
| Esol solubility (mol/l) | 1.71E-04 |
| Esol class | Soluble |
| Ali log s | -3.69 |
| Ali solubility (mg/ml) | 8.64E-02 |
| Ali solubility (mol/l) | 2.02E-04 |
| Ali class | Soluble |
| Silicos-it logsw | -4.85 |
| Silicos-it solubility (mg/ml) | 6.03E-03 |
| Silicos-it solubility (mol/l) | 1.41E-05 |
| Silicos-it class | Moderately soluble |
| Pgp substrate | |
| Log kp (cm/s) | -7.22 |
| 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 | 1 |
| Synthetic accessibility | 3.44 |
| Pharmacokinetic Properties (ADMETLab) | |
|---|---|
| Logs | -3.632 |
| Logd | 2.706 |
| Logp | 2.573 |
| F (20%) | 0.085 |
| F (30%) | 0.46 |
| Mdck | 1.90E-05 |
| Ppb | 0.7318 |
| Vdss | 1.935 |
| Fu | 0.2974 |
| Cyp1a2-inh | 0.104 |
| Cyp1a2-sub | 0.571 |
| Cyp2c19-inh | 0.297 |
| Cyp2c19-sub | 0.434 |
| Cl | 3.769 |
| T12 | 0.053 |
| H-ht | 0.477 |
| Dili | 0.754 |
| Roa | 0.63 |
| Fdamdd | 0.038 |
| Skinsen | 0.214 |
| Ec | 0.003 |
| Ei | 0.009 |
| Respiratory | 0.49 |
| Bcf | 0.519 |
| Igc50 | 2.374 |
| Lc50 | 2.945 |
| Lc50dm | 3.985 |
| Nr-ar | 0.043 |
| Nr-ar-lbd | 0.011 |
| Nr-ahr | 0.503 |
| Nr-aromatase | 0.099 |
| Nr-er | 0.281 |
| Nr-er-lbd | 0.01 |
| Nr-ppar-gamma | 0.035 |
| Sr-are | 0.587 |
| Sr-atad5 | 0.094 |
| Sr-hse | 0.072 |
| Sr-mmp | 0.072 |
| Sr-p53 | 0.699 |
| Vol | 437.674 |
| Dense | 0.976 |
| Flex | 25 |
| Nstereo | 0.28 |
| Nongenotoxic carcinogenicity | 0 |
| Ld50 oral | 0 |
| Genotoxic carcinogenicity mutagenicity | 0 |
| Surechembl | 4 |
| Nonbiodegradable | 0 |
| Skin sensitization | 3 |
| Acute aquatic toxicity | 0 |
| Toxicophores | 0 |
| Qed | 0 |
| Synth | 0.758 |
| Fsp3 | 2.587 |
| Mce-18 | 0.609 |
| Natural product-likeness | 55.892 |
| Alarm nmr | -1.541 |
| Bms | 0 |
| Chelating | 0 |
| Pfizer | 0 |
| Gsk | Accepted |
| Goldentriangle | Rejected |