| General Information | |
|---|---|
| ZINC ID | ZINC000299836228 |
| Molecular Weight (Da) | 343 |
| SMILES | CC1CCC(NC(=O)c2cc3cccnc3n(CCCO)c2=O)CC1 |
| Molecular Formula | C19N3O3 |
| Action | Agonist |
| Physicochemical Details | |
|---|---|
| Molar Refractivity | 96.475 |
| HBA | 4 |
| HBD | 2 |
| Rotatable Bonds | 5 |
| Heavy Atoms | 25 |
| LogP | 2.357 |
| Activity (Ki) in nM | 128.825 |
| Polar Surface Area (PSA) | 84.22 |
| 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 | 0.84148812 |
| Pharmacokinetic Properties (SwissADME) | |
|---|---|
| Number of aromatic heavy atoms | 10 |
| Fraction csp3 | 0.53 |
| Ilogp | 3.09 |
| Xlogp3 | 2 |
| Wlogp | 2.09 |
| Mlogp | 2.18 |
| Silicos-it log p | 2.47 |
| Consensus log p | 2.37 |
| Esol log s | -3.13 |
| Esol solubility (mg/ml) | 2.55E-01 |
| Esol solubility (mol/l) | 7.43E-04 |
| Esol class | Soluble |
| Ali log s | -3.4 |
| Ali solubility (mg/ml) | 1.38E-01 |
| Ali solubility (mol/l) | 4.03E-04 |
| Ali class | Soluble |
| Silicos-it logsw | -4.61 |
| Silicos-it solubility (mg/ml) | 8.47E-03 |
| Silicos-it solubility (mol/l) | 2.47E-05 |
| Silicos-it class | Moderately soluble |
| Pgp substrate | |
| Log kp (cm/s) | -6.97 |
| 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 | 3.44 |
| Pharmacokinetic Properties (ADMETLab) | |
|---|---|
| Logs | -3.864 |
| Logd | 2.094 |
| Logp | 2.017 |
| F (20%) | 0.194 |
| F (30%) | 0.973 |
| Mdck | 2.09E-05 |
| Ppb | 0.551 |
| Vdss | 1.684 |
| Fu | 0.4117 |
| Cyp1a2-inh | 0.4 |
| Cyp1a2-sub | 0.092 |
| Cyp2c19-inh | 0.399 |
| Cyp2c19-sub | 0.179 |
| Cl | 5.529 |
| T12 | 0.241 |
| H-ht | 0.85 |
| Dili | 0.665 |
| Roa | 0.262 |
| Fdamdd | 0.168 |
| Skinsen | 0.219 |
| Ec | 0.003 |
| Ei | 0.023 |
| Respiratory | 0.156 |
| Bcf | 0.716 |
| Igc50 | 2.717 |
| Lc50 | 3.306 |
| Lc50dm | 3.719 |
| Nr-ar | 0.082 |
| Nr-ar-lbd | 0.002 |
| Nr-ahr | 0.137 |
| Nr-aromatase | 0.706 |
| Nr-er | 0.173 |
| Nr-er-lbd | 0.007 |
| Nr-ppar-gamma | 0.071 |
| Sr-are | 0.367 |
| Sr-atad5 | 0.018 |
| Sr-hse | 0.554 |
| Sr-mmp | 0.215 |
| Sr-p53 | 0.706 |
| Vol | 355.053 |
| Dense | 0.967 |
| Flex | 19 |
| Nstereo | 0.316 |
| Nongenotoxic carcinogenicity | 0 |
| Ld50 oral | 0 |
| Genotoxic carcinogenicity mutagenicity | 0 |
| Surechembl | 0 |
| Nonbiodegradable | 0 |
| Skin sensitization | 1 |
| Acute aquatic toxicity | 0 |
| Toxicophores | 0 |
| Qed | 0 |
| Synth | 0.871 |
| Fsp3 | 2.354 |
| Mce-18 | 0.526 |
| Natural product-likeness | 41.034 |
| Alarm nmr | -1.138 |
| Bms | 0 |
| Chelating | 0 |
| Pfizer | 0 |
| Gsk | Accepted |
| Goldentriangle | Accepted |