| General Information | |
|---|---|
| ZINC ID | ZINC000299839882 |
| Molecular Weight (Da) | 357 |
| SMILES | CC1CCC(NC(=O)c2cc3cccnc3n(CCCCO)c2=O)CC1 |
| Molecular Formula | C20N3O3 |
| Action | Agonist |
| Physicochemical Details | |
|---|---|
| Molar Refractivity | 101.119 |
| HBA | 4 |
| HBD | 2 |
| Rotatable Bonds | 6 |
| Heavy Atoms | 26 |
| LogP | 2.937 |
| Activity (Ki) in nM | 23.442 |
| 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 | 0.84431749 |
| Pharmacokinetic Properties (SwissADME) | |
|---|---|
| Number of aromatic heavy atoms | 10 |
| Fraction csp3 | 0.55 |
| Ilogp | 2.89 |
| Xlogp3 | 2.36 |
| Wlogp | 2.48 |
| Mlogp | 2.4 |
| Silicos-it log p | 2.86 |
| Consensus log p | 2.6 |
| Esol log s | -3.37 |
| Esol solubility (mg/ml) | 1.54E-01 |
| Esol solubility (mol/l) | 4.31E-04 |
| Esol class | Soluble |
| Ali log s | -3.77 |
| Ali solubility (mg/ml) | 6.09E-02 |
| Ali solubility (mol/l) | 1.70E-04 |
| Ali class | Soluble |
| Silicos-it logsw | -5 |
| Silicos-it solubility (mg/ml) | 3.55E-03 |
| Silicos-it solubility (mol/l) | 9.93E-06 |
| Silicos-it class | Moderately soluble |
| Pgp substrate | |
| Log kp (cm/s) | -6.8 |
| 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 | 3.5 |
| Pharmacokinetic Properties (ADMETLab) | |
|---|---|
| Logs | -4.161 |
| Logd | 2.279 |
| Logp | 2.423 |
| F (20%) | 0.234 |
| F (30%) | 0.979 |
| Mdck | 2.48E-05 |
| Ppb | 0.6183 |
| Vdss | 1.575 |
| Fu | 0.3097 |
| Cyp1a2-inh | 0.363 |
| Cyp1a2-sub | 0.1 |
| Cyp2c19-inh | 0.474 |
| Cyp2c19-sub | 0.159 |
| Cl | 5.57 |
| T12 | 0.195 |
| H-ht | 0.876 |
| Dili | 0.598 |
| Roa | 0.27 |
| Fdamdd | 0.11 |
| Skinsen | 0.314 |
| Ec | 0.003 |
| Ei | 0.022 |
| Respiratory | 0.175 |
| Bcf | 0.797 |
| Igc50 | 3.087 |
| Lc50 | 3.525 |
| Lc50dm | 3.817 |
| Nr-ar | 0.079 |
| Nr-ar-lbd | 0.002 |
| Nr-ahr | 0.13 |
| Nr-aromatase | 0.814 |
| Nr-er | 0.21 |
| Nr-er-lbd | 0.007 |
| Nr-ppar-gamma | 0.082 |
| Sr-are | 0.434 |
| Sr-atad5 | 0.017 |
| Sr-hse | 0.63 |
| Sr-mmp | 0.324 |
| Sr-p53 | 0.741 |
| Vol | 372.349 |
| Dense | 0.959 |
| Flex | 19 |
| Nstereo | 0.368 |
| 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 | 0.778 |
| Fsp3 | 2.367 |
| Mce-18 | 0.55 |
| Natural product-likeness | 40.581 |
| Alarm nmr | -1.048 |
| Bms | 0 |
| Chelating | 0 |
| Pfizer | 0 |
| Gsk | Accepted |
| Goldentriangle | Accepted |