| General Information | |
|---|---|
| ZINC ID | ZINC000036294615 |
| Molecular Weight (Da) | 412 |
| SMILES | CCCCCn1cc(C(=O)c2cccc3ccccc23)cc1-c1cccc([N+](=O)[O-])c1 |
| Molecular Formula | C26N2O3 |
| Action | Agonist |
| Physicochemical Details | |
|---|---|
| Molar Refractivity | 121.433 |
| HBA | 1 |
| HBD | 0 |
| Rotatable Bonds | 8 |
| Heavy Atoms | 31 |
| LogP | 6.704 |
| Activity (Ki) in nM | 40.738 |
| Polar Surface Area (PSA) | 65.14 |
| 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 | 1.16293609 |
| Pharmacokinetic Properties (SwissADME) | |
|---|---|
| Number of aromatic heavy atoms | 21 |
| Fraction csp3 | 0.19 |
| Ilogp | 3.63 |
| Xlogp3 | 6.47 |
| Wlogp | 6.64 |
| Mlogp | 3.22 |
| Silicos-it log p | 4.38 |
| Consensus log p | 4.87 |
| Esol log s | -6.45 |
| Esol solubility (mg/ml) | 0.000147 |
| Esol solubility (mol/l) | 0.00000035 |
| Esol class | Poorly sol |
| Ali log s | -7.69 |
| Ali solubility (mg/ml) | 0.00000843 |
| Ali solubility (mol/l) | 2.04E-08 |
| Ali class | Poorly sol |
| Silicos-it logsw | -8.74 |
| Silicos-it solubility (mg/ml) | 0.00000075 |
| Silicos-it solubility (mol/l) | 1.83E-09 |
| Silicos-it class | Poorly soluble |
| Pgp substrate | |
| Log kp (cm/s) | -4.22 |
| Lipinski number of violations | 0 |
| Ghose number of violations | 1 |
| Veber number of violations | 0 |
| Egan number of violations | 1 |
| Muegge number of violations | 1 |
| Bioavailability score | 0.55 |
| Pains number of alerts | 0 |
| Brenk number of alerts | 2 |
| Leadlikeness number of violations | 3 |
| Synthetic accessibility | 3.42 |
| Pharmacokinetic Properties (ADMETLab) | |
|---|---|
| Logs | -6.944 |
| Logd | 5.222 |
| Logp | 6.524 |
| F (20%) | 0.006 |
| F (30%) | 0.027 |
| Mdck | 1.26E-05 |
| Ppb | 1.0012 |
| Vdss | 0.749 |
| Fu | 0.0042 |
| Cyp1a2-inh | 0.66 |
| Cyp1a2-sub | 0.187 |
| Cyp2c19-inh | 0.618 |
| Cyp2c19-sub | 0.057 |
| Cl | 2.969 |
| T12 | 0.038 |
| H-ht | 0.07 |
| Dili | 0.924 |
| Roa | 0.177 |
| Fdamdd | 0.481 |
| Skinsen | 0.856 |
| Ec | 0.003 |
| Ei | 0.71 |
| Respiratory | 0.621 |
| Bcf | 2.519 |
| Igc50 | 5.467 |
| Lc50 | 6.435 |
| Lc50dm | 6.386 |
| Nr-ar | 0.255 |
| Nr-ar-lbd | 0.078 |
| Nr-ahr | 0.836 |
| Nr-aromatase | 0.921 |
| Nr-er | 0.914 |
| Nr-er-lbd | 0.606 |
| Nr-ppar-gamma | 0.016 |
| Sr-are | 0.91 |
| Sr-atad5 | 0.071 |
| Sr-hse | 0.032 |
| Sr-mmp | 0.913 |
| Sr-p53 | 0.511 |
| Vol | 440.753 |
| Dense | 0.935 |
| Flex | 0.333 |
| Nstereo | 0 |
| Nongenotoxic carcinogenicity | 0 |
| Ld50 oral | 0 |
| Genotoxic carcinogenicity mutagenicity | 6 |
| Surechembl | 0 |
| Nonbiodegradable | 2 |
| Skin sensitization | 1 |
| Acute aquatic toxicity | 0 |
| Toxicophores | 4 |
| Qed | 0.141 |
| Synth | 2.352 |
| Fsp3 | 0.192 |
| Mce-18 | 22 |
| Natural product-likeness | -1.028 |
| Alarm nmr | 1 |
| Bms | 0 |
| Chelating | 0 |
| Pfizer | 0 |
| Gsk | Rejected |
| Goldentriangle | Rejected |