| General Information | |
|---|---|
| ZINC ID | ZINC000299835690 |
| Molecular Weight (Da) | 371 |
| SMILES | CC1CCC(NC(=O)c2cc3cccnc3n(CCCC(=O)O)c2=O)CC1 |
| Molecular Formula | C20N3O4 |
| Action | Agonist |
| Physicochemical Details | |
|---|---|
| Molar Refractivity | 100.856 |
| HBA | 3 |
| HBD | 1 |
| Rotatable Bonds | 6 |
| Heavy Atoms | 27 |
| LogP | 2.86 |
| Activity (Ki) in nM | 2454.709 |
| Polar Surface Area (PSA) | 101.29 |
| 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 | 0.7628014 |
| Pharmacokinetic Properties (SwissADME) | |
|---|---|
| Number of aromatic heavy atoms | 10 |
| Fraction csp3 | 0.5 |
| Ilogp | 3 |
| Xlogp3 | 2.18 |
| Wlogp | 2.57 |
| Mlogp | 2.34 |
| Silicos-it log p | 2.41 |
| Consensus log p | 2.5 |
| Esol log s | -3.33 |
| Esol solubility (mg/ml) | 1.74E-01 |
| Esol solubility (mol/l) | 4.70E-04 |
| Esol class | Soluble |
| Ali log s | -3.94 |
| Ali solubility (mg/ml) | 4.26E-02 |
| Ali solubility (mol/l) | 1.15E-04 |
| Ali class | Soluble |
| Silicos-it logsw | -4.54 |
| Silicos-it solubility (mg/ml) | 1.08E-02 |
| Silicos-it solubility (mol/l) | 2.90E-05 |
| Silicos-it class | Moderately soluble |
| Pgp substrate | |
| Log kp (cm/s) | -7.02 |
| 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 | 0.56 |
| Pains number of alerts | 0 |
| Brenk number of alerts | 0 |
| Leadlikeness number of violations | 1 |
| Synthetic accessibility | 3.48 |
| Pharmacokinetic Properties (ADMETLab) | |
|---|---|
| Logs | -4.262 |
| Logd | 1.093 |
| Logp | 2.427 |
| F (20%) | 0.005 |
| F (30%) | 0.704 |
| Mdck | 6.94E-06 |
| Ppb | 0.6365 |
| Vdss | 0.458 |
| Fu | 0.1645 |
| Cyp1a2-inh | 0.165 |
| Cyp1a2-sub | 0.061 |
| Cyp2c19-inh | 0.217 |
| Cyp2c19-sub | 0.061 |
| Cl | 2.072 |
| T12 | 0.518 |
| H-ht | 0.796 |
| Dili | 0.76 |
| Roa | 0.24 |
| Fdamdd | 0.568 |
| Skinsen | 0.167 |
| Ec | 0.003 |
| Ei | 0.014 |
| Respiratory | 0.079 |
| Bcf | 0.442 |
| Igc50 | 2.88 |
| Lc50 | 3.605 |
| Lc50dm | 3.892 |
| Nr-ar | 0.513 |
| Nr-ar-lbd | 0.004 |
| Nr-ahr | 0.053 |
| Nr-aromatase | 0.072 |
| Nr-er | 0.179 |
| Nr-er-lbd | 0.056 |
| Nr-ppar-gamma | 0.926 |
| Sr-are | 0.371 |
| Sr-atad5 | 0.017 |
| Sr-hse | 0.066 |
| Sr-mmp | 0.059 |
| Sr-p53 | 0.216 |
| Vol | 378.503 |
| Dense | 0.981 |
| Flex | 20 |
| Nstereo | 0.35 |
| 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 | 0.813 |
| Fsp3 | 2.351 |
| Mce-18 | 0.5 |
| Natural product-likeness | 43.2 |
| Alarm nmr | -1.046 |
| Bms | 0 |
| Chelating | 0 |
| Pfizer | 0 |
| Gsk | Accepted |
| Goldentriangle | Accepted |