| General Information | |
|---|---|
| ZINC ID | ZINC000103263940 |
| Molecular Weight (Da) | 427 |
| SMILES | COc1ccc(COc2nn(CCN(C(C)C)C(C)C)c3ccc([N+](=O)[O-])cc23)cc1 |
| Molecular Formula | C23N4O4 |
| Action | Agonist |
| Physicochemical Details | |
|---|---|
| Molar Refractivity | 122.725 |
| HBA | 3 |
| HBD | 0 |
| Rotatable Bonds | 10 |
| Heavy Atoms | 31 |
| LogP | 4.924 |
| Activity (Ki) in nM | 8912.509 |
| Polar Surface Area (PSA) | 82.66 |
| 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 | 0.94072598 |
| Pharmacokinetic Properties (SwissADME) | |
|---|---|
| Number of aromatic heavy atoms | 15 |
| Fraction csp3 | 0.43 |
| Ilogp | 4.11 |
| Xlogp3 | 4.74 |
| Wlogp | 4.5 |
| Mlogp | 2.51 |
| Silicos-it log p | 1.92 |
| Consensus log p | 3.56 |
| Esol log s | -5.17 |
| Esol solubility (mg/ml) | 2.89E-03 |
| Esol solubility (mol/l) | 6.78E-06 |
| Esol class | Moderately |
| Ali log s | -6.26 |
| Ali solubility (mg/ml) | 2.33E-04 |
| Ali solubility (mol/l) | 5.47E-07 |
| Ali class | Poorly sol |
| Silicos-it logsw | -5.95 |
| Silicos-it solubility (mg/ml) | 4.84E-04 |
| Silicos-it solubility (mol/l) | 1.14E-06 |
| Silicos-it class | Moderately soluble |
| Pgp substrate | |
| Log kp (cm/s) | -5.54 |
| 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 | 2 |
| Leadlikeness number of violations | 3 |
| Synthetic accessibility | 3.58 |
| Pharmacokinetic Properties (ADMETLab) | |
|---|---|
| Logs | -5.347 |
| Logd | 4.57 |
| Logp | 4.697 |
| F (20%) | 0.015 |
| F (30%) | 0.396 |
| Mdck | 3.63E-05 |
| Ppb | 0.9613 |
| Vdss | 1.632 |
| Fu | 0.0476 |
| Cyp1a2-inh | 0.459 |
| Cyp1a2-sub | 0.913 |
| Cyp2c19-inh | 0.493 |
| Cyp2c19-sub | 0.912 |
| Cl | 11.146 |
| T12 | 0.101 |
| H-ht | 0.126 |
| Dili | 0.797 |
| Roa | 0.191 |
| Fdamdd | 0.058 |
| Skinsen | 0.439 |
| Ec | 0.003 |
| Ei | 0.01 |
| Respiratory | 0.853 |
| Bcf | 1.968 |
| Igc50 | 4.409 |
| Lc50 | 5.944 |
| Lc50dm | 5.478 |
| Nr-ar | 0.1 |
| Nr-ar-lbd | 0.003 |
| Nr-ahr | 0.111 |
| Nr-aromatase | 0.009 |
| Nr-er | 0.433 |
| Nr-er-lbd | 0.798 |
| Nr-ppar-gamma | 0.006 |
| Sr-are | 0.367 |
| Sr-atad5 | 0.03 |
| Sr-hse | 0.006 |
| Sr-mmp | 0.539 |
| Sr-p53 | 0.441 |
| Vol | 438.751 |
| Dense | 0.971 |
| Flex | 17 |
| Nstereo | 0.588 |
| Nongenotoxic carcinogenicity | 0 |
| Ld50 oral | 0 |
| Genotoxic carcinogenicity mutagenicity | 0 |
| Surechembl | 5 |
| Nonbiodegradable | 0 |
| Skin sensitization | 2 |
| Acute aquatic toxicity | 1 |
| Toxicophores | 0 |
| Qed | 3 |
| Synth | 0.347 |
| Fsp3 | 2.534 |
| Mce-18 | 0.435 |
| Natural product-likeness | 20 |
| Alarm nmr | -1.43 |
| Bms | 2 |
| Chelating | 0 |
| Pfizer | 1 |
| Gsk | Accepted |
| Goldentriangle | Rejected |