| General Information | |
|---|---|
| ZINC ID | ZINC000095554727 |
| Molecular Weight (Da) | 335 |
| SMILES | CC[C@@H]1COc2cccc3c(=O)c(C(=O)Nc4ccncc4)cn1c23 |
| Molecular Formula | C19N3O3 |
| Action | Agonist |
| Physicochemical Details | |
|---|---|
| Molar Refractivity | 89.839 |
| HBA | 4 |
| HBD | 1 |
| Rotatable Bonds | 3 |
| Heavy Atoms | 25 |
| LogP | 2.454 |
| Activity (Ki) in nM | 1148.15 |
| Polar Surface Area (PSA) | 73.22 |
| 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 | 0.84239983 |
| Pharmacokinetic Properties (SwissADME) | |
|---|---|
| Number of aromatic heavy atoms | 16 |
| Fraction csp3 | 0.21 |
| Ilogp | 2.86 |
| Xlogp3 | 2.38 |
| Wlogp | 2.8 |
| Mlogp | 1 |
| Silicos-it log p | 2.59 |
| Consensus log p | 2.33 |
| Esol log s | -3.63 |
| Esol solubility (mg/ml) | 0.0789 |
| Esol solubility (mol/l) | 0.000235 |
| Esol class | Soluble |
| Ali log s | -3.56 |
| Ali solubility (mg/ml) | 0.0927 |
| Ali solubility (mol/l) | 0.000276 |
| Ali class | Soluble |
| Silicos-it logsw | -5.75 |
| Silicos-it solubility (mg/ml) | 0.000596 |
| Silicos-it solubility (mol/l) | 0.00000178 |
| Silicos-it class | Moderately soluble |
| Pgp substrate | |
| Log kp (cm/s) | -6.66 |
| 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 | 3.33 |
| Pharmacokinetic Properties (ADMETLab) | |
|---|---|
| Logs | -4.318 |
| Logd | 2.235 |
| Logp | 2.689 |
| F (20%) | 0.002 |
| F (30%) | 0.008 |
| Mdck | - |
| Ppb | 80.12% |
| Vdss | 1.05 |
| Fu | 21.30% |
| Cyp1a2-inh | 0.855 |
| Cyp1a2-sub | 0.149 |
| Cyp2c19-inh | 0.955 |
| Cyp2c19-sub | 0.178 |
| Cl | 2.832 |
| T12 | 0.271 |
| H-ht | 0.973 |
| Dili | 0.982 |
| Roa | 0.242 |
| Fdamdd | 0.956 |
| Skinsen | 0.521 |
| Ec | 0.003 |
| Ei | 0.02 |
| Respiratory | 0.285 |
| Bcf | 1.187 |
| Igc50 | 4.206 |
| Lc50 | 5.69 |
| Lc50dm | 5.09 |
| Nr-ar | 0.183 |
| Nr-ar-lbd | 0.003 |
| Nr-ahr | 0.905 |
| Nr-aromatase | 0.907 |
| Nr-er | 0.137 |
| Nr-er-lbd | 0.008 |
| Nr-ppar-gamma | 0.015 |
| Sr-are | 0.565 |
| Sr-atad5 | 0.033 |
| Sr-hse | 0.662 |
| Sr-mmp | 0.547 |
| Sr-p53 | 0.679 |
| Vol | 338.587 |
| Dense | 0.99 |
| Flex | 0.125 |
| Nstereo | 1 |
| Nongenotoxic carcinogenicity | 2 |
| Ld50 oral | 0 |
| Genotoxic carcinogenicity mutagenicity | 4 |
| Surechembl | 0 |
| Nonbiodegradable | 1 |
| Skin sensitization | 0 |
| Acute aquatic toxicity | - |
| Toxicophores | 1 |
| Qed | 0.781 |
| Synth | 3.747 |
| Fsp3 | 0.211 |
| Mce-18 | 66.652 |
| Natural product-likeness | -0.487 |
| Alarm nmr | 2 |
| Bms | 0 |
| Chelating | 0 |
| Pfizer | - |
| Gsk | Accepted |
| Goldentriangle | Accepted |