| General Information | |
|---|---|
| ZINC ID | ZINC000101194992 |
| Molecular Weight (Da) | 375 |
| SMILES | C[C@@H]1CC[C@@H](NC(=O)c2cc3cccnc3n(Cc3ccccc3)c2=O)CC1 |
| Molecular Formula | C23N3O2 |
| Action | Agonist |
| Physicochemical Details | |
|---|---|
| Molar Refractivity | 109.93 |
| HBA | 3 |
| HBD | 1 |
| Rotatable Bonds | 4 |
| Heavy Atoms | 28 |
| LogP | 4.418 |
| Activity (Ki) in nM | 5.754 |
| Polar Surface Area (PSA) | 63.99 |
| 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 | 0 |
| Glucocorticoid receptor binding | - |
| Thyroid receptor binding | - |
| Androgen receptor binding | + |
| Plasma protein binding | 0.99953568 |
| Pharmacokinetic Properties (SwissADME) | |
|---|---|
| Number of aromatic heavy atoms | 16 |
| Fraction csp3 | 0.35 |
| Ilogp | 3.09 |
| Xlogp3 | 3.82 |
| Wlogp | 3.75 |
| Mlogp | 3.65 |
| Silicos-it log p | 3.77 |
| Consensus log p | 3.62 |
| Esol log s | -4.67 |
| Esol solubility (mg/ml) | 0.00808 |
| Esol solubility (mol/l) | 0.0000215 |
| Esol class | Moderately |
| Ali log s | -4.86 |
| Ali solubility (mg/ml) | 0.00519 |
| Ali solubility (mol/l) | 0.0000138 |
| Ali class | Moderately |
| Silicos-it logsw | -6.87 |
| Silicos-it solubility (mg/ml) | 0.000051 |
| Silicos-it solubility (mol/l) | 0.00000013 |
| Silicos-it class | Poorly soluble |
| Pgp substrate | |
| Log kp (cm/s) | -5.88 |
| 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 | 2 |
| Synthetic accessibility | 3.54 |
| Pharmacokinetic Properties (ADMETLab) | |
|---|---|
| Logs | -5.69 |
| Logd | 3.773 |
| Logp | 3.951 |
| F (20%) | 0.936 |
| F (30%) | 0.98 |
| Mdck | 2.14E-05 |
| Ppb | 0.9468 |
| Vdss | 2.272 |
| Fu | 0.0285 |
| Cyp1a2-inh | 0.438 |
| Cyp1a2-sub | 0.076 |
| Cyp2c19-inh | 0.874 |
| Cyp2c19-sub | 0.104 |
| Cl | 4.531 |
| T12 | 0.095 |
| H-ht | 0.87 |
| Dili | 0.71 |
| Roa | 0.201 |
| Fdamdd | 0.214 |
| Skinsen | 0.362 |
| Ec | 0.003 |
| Ei | 0.02 |
| Respiratory | 0.215 |
| Bcf | 0.979 |
| Igc50 | 4.019 |
| Lc50 | 4.811 |
| Lc50dm | 4.989 |
| Nr-ar | 0.09 |
| Nr-ar-lbd | 0.004 |
| Nr-ahr | 0.456 |
| Nr-aromatase | 0.518 |
| Nr-er | 0.275 |
| Nr-er-lbd | 0.007 |
| Nr-ppar-gamma | 0.294 |
| Sr-are | 0.326 |
| Sr-atad5 | 0.015 |
| Sr-hse | 0.489 |
| Sr-mmp | 0.47 |
| Sr-p53 | 0.32 |
| Vol | 398.981 |
| Dense | 0.94 |
| Flex | 0.2 |
| Nstereo | 0 |
| Nongenotoxic carcinogenicity | 0 |
| Ld50 oral | 0 |
| Genotoxic carcinogenicity mutagenicity | 0 |
| Surechembl | 0 |
| Nonbiodegradable | 1 |
| Skin sensitization | 0 |
| Acute aquatic toxicity | 0 |
| Toxicophores | 0 |
| Qed | 0.755 |
| Synth | 2.173 |
| Fsp3 | 0.348 |
| Mce-18 | 50.129 |
| Natural product-likeness | -1.256 |
| Alarm nmr | 0 |
| Bms | 0 |
| Chelating | 0 |
| Pfizer | 0 |
| Gsk | Accepted |
| Goldentriangle | Accepted |