| General Information | |
|---|---|
| ZINC ID | ZINC000299839190 |
| Molecular Weight (Da) | 329 |
| SMILES | CC1CCC(NC(=O)c2cc3cccnc3n(CCO)c2=O)CC1 |
| Molecular Formula | C18N3O3 |
| Action | Agonist |
| Physicochemical Details | |
|---|---|
| Molar Refractivity | 91.61 |
| HBA | 4 |
| HBD | 2 |
| Rotatable Bonds | 4 |
| Heavy Atoms | 24 |
| LogP | 2.295 |
| Activity (Ki) in nM | 2089.296 |
| 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 | 0.72741115 |
| Pharmacokinetic Properties (SwissADME) | |
|---|---|
| Number of aromatic heavy atoms | 10 |
| Fraction csp3 | 0.5 |
| Ilogp | 2.32 |
| Xlogp3 | 1.65 |
| Wlogp | 1.7 |
| Mlogp | 1.94 |
| Silicos-it log p | 2.08 |
| Consensus log p | 1.94 |
| Esol log s | -2.9 |
| Esol solubility (mg/ml) | 4.15E-01 |
| Esol solubility (mol/l) | 1.26E-03 |
| Esol class | Soluble |
| Ali log s | -3.03 |
| Ali solubility (mg/ml) | 3.06E-01 |
| Ali solubility (mol/l) | 9.29E-04 |
| Ali class | Soluble |
| Silicos-it logsw | -4.21 |
| Silicos-it solubility (mg/ml) | 2.02E-02 |
| Silicos-it solubility (mol/l) | 6.14E-05 |
| Silicos-it class | Moderately soluble |
| Pgp substrate | |
| Log kp (cm/s) | -7.14 |
| 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 | 3.4 |
| Pharmacokinetic Properties (ADMETLab) | |
|---|---|
| Logs | -3.852 |
| Logd | 1.971 |
| Logp | 1.934 |
| F (20%) | 0.159 |
| F (30%) | 0.962 |
| Mdck | 1.42E-05 |
| Ppb | 0.5321 |
| Vdss | 1.663 |
| Fu | 0.3915 |
| Cyp1a2-inh | 0.36 |
| Cyp1a2-sub | 0.082 |
| Cyp2c19-inh | 0.36 |
| Cyp2c19-sub | 0.227 |
| Cl | 4.722 |
| T12 | 0.342 |
| H-ht | 0.867 |
| Dili | 0.659 |
| Roa | 0.325 |
| Fdamdd | 0.061 |
| Skinsen | 0.18 |
| Ec | 0.003 |
| Ei | 0.024 |
| Respiratory | 0.224 |
| Bcf | 0.687 |
| Igc50 | 2.606 |
| Lc50 | 3.374 |
| Lc50dm | 3.714 |
| Nr-ar | 0.083 |
| Nr-ar-lbd | 0.003 |
| Nr-ahr | 0.118 |
| Nr-aromatase | 0.454 |
| Nr-er | 0.151 |
| Nr-er-lbd | 0.007 |
| Nr-ppar-gamma | 0.04 |
| Sr-are | 0.311 |
| Sr-atad5 | 0.012 |
| Sr-hse | 0.362 |
| Sr-mmp | 0.087 |
| Sr-p53 | 0.578 |
| Vol | 337.757 |
| Dense | 0.975 |
| Flex | 19 |
| Nstereo | 0.263 |
| 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 | 0.894 |
| Fsp3 | 2.35 |
| Mce-18 | 0.5 |
| Natural product-likeness | 41.556 |
| Alarm nmr | -1.177 |
| Bms | 0 |
| Chelating | 0 |
| Pfizer | 0 |
| Gsk | Accepted |
| Goldentriangle | Accepted |