| General Information | |
|---|---|
| ZINC ID | ZINC000071316998 |
| Molecular Weight (Da) | 364 |
| SMILES | CC(C)(C)c1cc(NC(=O)N2CCCN(C(=O)[C@H]3CCCO3)CC2)no1 |
| Molecular Formula | C18N4O4 |
| Action | Agonist |
| Physicochemical Details | |
|---|---|
| Molar Refractivity | 96.479 |
| HBA | 5 |
| HBD | 1 |
| Rotatable Bonds | 3 |
| Heavy Atoms | 26 |
| LogP | 2.404 |
| Activity (Ki) in nM | 4073.803 |
| Polar Surface Area (PSA) | 87.91 |
| 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 | 0.64049184 |
| Pharmacokinetic Properties (SwissADME) | |
|---|---|
| Number of aromatic heavy atoms | 5 |
| Fraction csp3 | 0.72 |
| Ilogp | 3.1 |
| Xlogp3 | 1.63 |
| Wlogp | 1.26 |
| Mlogp | 0.88 |
| Silicos-it log p | 1.2 |
| Consensus log p | 1.61 |
| Esol log s | -2.87 |
| Esol solubility (mg/ml) | 4.89E-01 |
| Esol solubility (mol/l) | 1.34E-03 |
| Esol class | Soluble |
| Ali log s | -3.09 |
| Ali solubility (mg/ml) | 2.97E-01 |
| Ali solubility (mol/l) | 8.15E-04 |
| Ali class | Soluble |
| Silicos-it logsw | -3.03 |
| Silicos-it solubility (mg/ml) | 3.42E-01 |
| Silicos-it solubility (mol/l) | 9.38E-04 |
| Silicos-it class | Soluble |
| Pgp substrate | |
| Log kp (cm/s) | -7.37 |
| 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 | 4.06 |
| Pharmacokinetic Properties (ADMETLab) | |
|---|---|
| Logs | -2.261 |
| Logd | 1.695 |
| Logp | 2.033 |
| F (20%) | 0.036 |
| F (30%) | 0.027 |
| Mdck | 7.80E-06 |
| Ppb | 0.7533 |
| Vdss | 0.954 |
| Fu | 0.2656 |
| Cyp1a2-inh | 0.041 |
| Cyp1a2-sub | 0.502 |
| Cyp2c19-inh | 0.329 |
| Cyp2c19-sub | 0.845 |
| Cl | 4.264 |
| T12 | 0.788 |
| H-ht | 0.969 |
| Dili | 0.917 |
| Roa | 0.963 |
| Fdamdd | 0.246 |
| Skinsen | 0.433 |
| Ec | 0.003 |
| Ei | 0.013 |
| Respiratory | 0.307 |
| Bcf | 0.848 |
| Igc50 | 2.239 |
| Lc50 | 3.011 |
| Lc50dm | 3.716 |
| Nr-ar | 0.522 |
| Nr-ar-lbd | 0.005 |
| Nr-ahr | 0.485 |
| Nr-aromatase | 0.039 |
| Nr-er | 0.233 |
| Nr-er-lbd | 0.007 |
| Nr-ppar-gamma | 0.046 |
| Sr-are | 0.612 |
| Sr-atad5 | 0.006 |
| Sr-hse | 0.037 |
| Sr-mmp | 0.177 |
| Sr-p53 | 0.114 |
| Vol | 362.817 |
| Dense | 1.004 |
| Flex | 20 |
| Nstereo | 0.25 |
| Nongenotoxic carcinogenicity | 1 |
| Ld50 oral | 0 |
| Genotoxic carcinogenicity mutagenicity | 0 |
| Surechembl | 0 |
| Nonbiodegradable | 0 |
| Skin sensitization | 2 |
| Acute aquatic toxicity | 0 |
| Toxicophores | 0 |
| Qed | 2 |
| Synth | 0.82 |
| Fsp3 | 3.723 |
| Mce-18 | 0.722 |
| Natural product-likeness | 68.032 |
| Alarm nmr | -0.675 |
| Bms | 2 |
| Chelating | 0 |
| Pfizer | 0 |
| Gsk | Accepted |
| Goldentriangle | Accepted |