| General Information | |
|---|---|
| ZINC ID | ZINC000045245488 |
| Molecular Weight (Da) | 344 |
| SMILES | Cc1c[nH]c2c(NC3CCOCC3)ncc(C(=O)N3CCOCC3)c12 |
| Molecular Formula | C18N4O3 |
| Action | Agonist |
| Physicochemical Details | |
|---|---|
| Molar Refractivity | 95.752 |
| HBA | 4 |
| HBD | 2 |
| Rotatable Bonds | 3 |
| Heavy Atoms | 25 |
| LogP | 0.237 |
| Activity (Ki) in nM | 3311.311 |
| Polar Surface Area (PSA) | 79.48 |
| 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 | 0.62107849 |
| Pharmacokinetic Properties (SwissADME) | |
|---|---|
| Number of aromatic heavy atoms | 9 |
| Fraction csp3 | 0.56 |
| Ilogp | 2.36 |
| Xlogp3 | 1.15 |
| Wlogp | 1.36 |
| Mlogp | 0.45 |
| Silicos-it log p | 2.5 |
| Consensus log p | 1.57 |
| Esol log s | -2.7 |
| Esol solubility (mg/ml) | 6.84E-01 |
| Esol solubility (mol/l) | 1.99E-03 |
| Esol class | Soluble |
| Ali log s | -2.41 |
| Ali solubility (mg/ml) | 1.33E+00 |
| Ali solubility (mol/l) | 3.86E-03 |
| Ali class | Soluble |
| Silicos-it logsw | -4.35 |
| Silicos-it solubility (mg/ml) | 1.55E-02 |
| Silicos-it solubility (mol/l) | 4.50E-05 |
| Silicos-it class | Moderately soluble |
| Pgp substrate | |
| Log kp (cm/s) | -7.58 |
| 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 | 0 |
| Synthetic accessibility | 2.93 |
| Pharmacokinetic Properties (ADMETLab) | |
|---|---|
| Logs | -2.483 |
| Logd | 1.136 |
| Logp | 1.229 |
| F (20%) | 0.91 |
| F (30%) | 0.869 |
| Mdck | 7.29E-06 |
| Ppb | 0.2627 |
| Vdss | 1.335 |
| Fu | 0.6311 |
| Cyp1a2-inh | 0.063 |
| Cyp1a2-sub | 0.874 |
| Cyp2c19-inh | 0.411 |
| Cyp2c19-sub | 0.063 |
| Cl | 4.837 |
| T12 | 0.587 |
| H-ht | 0.868 |
| Dili | 0.245 |
| Roa | 0.878 |
| Fdamdd | 0.503 |
| Skinsen | 0.739 |
| Ec | 0.003 |
| Ei | 0.031 |
| Respiratory | 0.646 |
| Bcf | -0.107 |
| Igc50 | 1.983 |
| Lc50 | 2.729 |
| Lc50dm | 5.161 |
| Nr-ar | 0.004 |
| Nr-ar-lbd | 0.003 |
| Nr-ahr | 0.952 |
| Nr-aromatase | 0.867 |
| Nr-er | 0.126 |
| Nr-er-lbd | 0.024 |
| Nr-ppar-gamma | 0.17 |
| Sr-are | 0.582 |
| Sr-atad5 | 0.011 |
| Sr-hse | 0.066 |
| Sr-mmp | 0.471 |
| Sr-p53 | 0.104 |
| Vol | 342.834 |
| Dense | 1.004 |
| Flex | 24 |
| Nstereo | 0.125 |
| Nongenotoxic carcinogenicity | 0 |
| Ld50 oral | 0 |
| Genotoxic carcinogenicity mutagenicity | 0 |
| Surechembl | 0 |
| Nonbiodegradable | 0 |
| Skin sensitization | 2 |
| Acute aquatic toxicity | 0 |
| Toxicophores | 0 |
| Qed | 1 |
| Synth | 0.863 |
| Fsp3 | 3.234 |
| Mce-18 | 0.556 |
| Natural product-likeness | 52.857 |
| Alarm nmr | -0.741 |
| Bms | 0 |
| Chelating | 0 |
| Pfizer | 0 |
| Gsk | Accepted |
| Goldentriangle | Accepted |