| General Information | |
|---|---|
| ZINC ID | ZINC000103262997 |
| Molecular Weight (Da) | 365 |
| SMILES | O=[N+]([O-])c1ccc2c(c1)c(OCC1CCCCC1)nn2Cc1ccccc1 |
| Molecular Formula | C21N3O3 |
| Action | Agonist |
| Physicochemical Details | |
|---|---|
| Molar Refractivity | 105.655 |
| HBA | 2 |
| HBD | 0 |
| Rotatable Bonds | 6 |
| Heavy Atoms | 27 |
| LogP | 5.538 |
| Activity (Ki) in nM | 89.125 |
| Polar Surface Area (PSA) | 70.19 |
| 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 | 0.97086042 |
| Pharmacokinetic Properties (SwissADME) | |
|---|---|
| Number of aromatic heavy atoms | 15 |
| Fraction csp3 | 0.38 |
| Ilogp | 3.51 |
| Xlogp3 | 5.67 |
| Wlogp | 4.95 |
| Mlogp | 4.47 |
| Silicos-it log p | 2.2 |
| Consensus log p | 4.16 |
| Esol log s | -5.69 |
| Esol solubility (mg/ml) | 7.41E-04 |
| Esol solubility (mol/l) | 2.03E-06 |
| Esol class | Moderately |
| Ali log s | -6.97 |
| Ali solubility (mg/ml) | 3.96E-05 |
| Ali solubility (mol/l) | 1.08E-07 |
| Ali class | Poorly sol |
| Silicos-it logsw | -5.92 |
| Silicos-it solubility (mg/ml) | 4.41E-04 |
| Silicos-it solubility (mol/l) | 1.21E-06 |
| Silicos-it class | Moderately soluble |
| Pgp substrate | |
| Log kp (cm/s) | -4.5 |
| Lipinski number of violations | 1 |
| Ghose number of violations | 0 |
| Veber number of violations | 0 |
| Egan number of violations | 0 |
| Muegge number of violations | 1 |
| Bioavailability score | 0.55 |
| Pains number of alerts | 0 |
| Brenk number of alerts | 2 |
| Leadlikeness number of violations | 2 |
| Synthetic accessibility | 3.16 |
| Pharmacokinetic Properties (ADMETLab) | |
|---|---|
| Logs | -6.86 |
| Logd | 4.732 |
| Logp | 5.833 |
| F (20%) | 0.004 |
| F (30%) | 0.003 |
| Mdck | 2.16E-05 |
| Ppb | 0.991 |
| Vdss | 1.816 |
| Fu | 0.0059 |
| Cyp1a2-inh | 0.647 |
| Cyp1a2-sub | 0.18 |
| Cyp2c19-inh | 0.889 |
| Cyp2c19-sub | 0.066 |
| Cl | 9.275 |
| T12 | 0.032 |
| H-ht | 0.097 |
| Dili | 0.739 |
| Roa | 0.117 |
| Fdamdd | 0.719 |
| Skinsen | 0.949 |
| Ec | 0.003 |
| Ei | 0.064 |
| Respiratory | 0.862 |
| Bcf | 2.796 |
| Igc50 | 5.129 |
| Lc50 | 6.098 |
| Lc50dm | 5.62 |
| Nr-ar | 0.653 |
| Nr-ar-lbd | 0.022 |
| Nr-ahr | 0.685 |
| Nr-aromatase | 0.884 |
| Nr-er | 0.501 |
| Nr-er-lbd | 0.256 |
| Nr-ppar-gamma | 0.101 |
| Sr-are | 0.612 |
| Sr-atad5 | 0.016 |
| Sr-hse | 0.308 |
| Sr-mmp | 0.864 |
| Sr-p53 | 0.534 |
| Vol | 375.816 |
| Dense | 0.972 |
| Flex | 23 |
| Nstereo | 0.261 |
| Nongenotoxic carcinogenicity | 0 |
| Ld50 oral | 0 |
| Genotoxic carcinogenicity mutagenicity | 0 |
| Surechembl | 5 |
| Nonbiodegradable | 0 |
| Skin sensitization | 2 |
| Acute aquatic toxicity | 0 |
| Toxicophores | 0 |
| Qed | 3 |
| Synth | 0.458 |
| Fsp3 | 2.27 |
| Mce-18 | 0.381 |
| Natural product-likeness | 48.276 |
| Alarm nmr | -1.403 |
| Bms | 1 |
| Chelating | 0 |
| Pfizer | 0 |
| Gsk | Rejected |
| Goldentriangle | Rejected |