| General Information | |
|---|---|
| ZINC ID | ZINC000299832668 |
| Molecular Weight (Da) | 385 |
| SMILES | CC1CCC(NC(=O)c2cc3cccnc3n(CCCCC(=O)O)c2=O)CC1 |
| Molecular Formula | C21N3O4 |
| Action | Agonist |
| Physicochemical Details | |
|---|---|
| Molar Refractivity | 105.457 |
| HBA | 3 |
| HBD | 1 |
| Rotatable Bonds | 7 |
| Heavy Atoms | 28 |
| LogP | 3.316 |
| Activity (Ki) in nM | 1348.963 |
| 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 | 0.75296688 |
| Pharmacokinetic Properties (SwissADME) | |
|---|---|
| Number of aromatic heavy atoms | 10 |
| Fraction csp3 | 0.52 |
| Ilogp | 3.26 |
| Xlogp3 | 2.54 |
| Wlogp | 2.96 |
| Mlogp | 2.56 |
| Silicos-it log p | 2.81 |
| Consensus log p | 2.83 |
| Esol log s | -3.57 |
| Esol solubility (mg/ml) | 1.05E-01 |
| Esol solubility (mol/l) | 2.71E-04 |
| Esol class | Soluble |
| Ali log s | -4.31 |
| Ali solubility (mg/ml) | 1.87E-02 |
| Ali solubility (mol/l) | 4.85E-05 |
| Ali class | Moderately |
| Silicos-it logsw | -4.93 |
| Silicos-it solubility (mg/ml) | 4.52E-03 |
| Silicos-it solubility (mol/l) | 1.17E-05 |
| Silicos-it class | Moderately soluble |
| Pgp substrate | |
| Log kp (cm/s) | -6.85 |
| 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 | 2 |
| Synthetic accessibility | 3.58 |
| Pharmacokinetic Properties (ADMETLab) | |
|---|---|
| Logs | -4.482 |
| Logd | 1.349 |
| Logp | 2.829 |
| F (20%) | 0.009 |
| F (30%) | 0.895 |
| Mdck | 1.19E-05 |
| Ppb | 0.7332 |
| Vdss | 0.459 |
| Fu | 0.0847 |
| Cyp1a2-inh | 0.17 |
| Cyp1a2-sub | 0.068 |
| Cyp2c19-inh | 0.24 |
| Cyp2c19-sub | 0.063 |
| Cl | 2.146 |
| T12 | 0.483 |
| H-ht | 0.807 |
| Dili | 0.767 |
| Roa | 0.258 |
| Fdamdd | 0.52 |
| Skinsen | 0.213 |
| Ec | 0.003 |
| Ei | 0.014 |
| Respiratory | 0.098 |
| Bcf | 0.473 |
| Igc50 | 3.045 |
| Lc50 | 3.723 |
| Lc50dm | 3.957 |
| Nr-ar | 0.489 |
| Nr-ar-lbd | 0.004 |
| Nr-ahr | 0.051 |
| Nr-aromatase | 0.283 |
| Nr-er | 0.194 |
| Nr-er-lbd | 0.046 |
| Nr-ppar-gamma | 0.941 |
| Sr-are | 0.395 |
| Sr-atad5 | 0.016 |
| Sr-hse | 0.102 |
| Sr-mmp | 0.089 |
| Sr-p53 | 0.347 |
| Vol | 395.799 |
| Dense | 0.973 |
| Flex | 20 |
| Nstereo | 0.4 |
| 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 | 0.714 |
| Fsp3 | 2.363 |
| Mce-18 | 0.524 |
| Natural product-likeness | 42.75 |
| Alarm nmr | -0.975 |
| Bms | 0 |
| Chelating | 0 |
| Pfizer | 0 |
| Gsk | Accepted |
| Goldentriangle | Accepted |